MMsINC Database Search


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MMsINC code: MMs02395032

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

OC(C/C(/O)=C/C(=O)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C18H18O3/c1-18(21,15-10-6-3-7-11-15)13-16(19)12-17(20)14-8-4-2-5-9-14/h2-12,19,21H,13H2,1H3/b16-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8213 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.64418	SlogP: 3.9205	Reactive groups: 1

Topological Properties
Globularity: 0.0589357	Sterimol/B1: 2.3931	Sterimol/B2: 2.8318	Sterimol/B3: 5.0851
Sterimol/B4: 6.16847	Sterimol/L: 16.7939

Surface and Volume Properties
Accessible surface: 521.118	Positive charged surface: 287.583	Negative charged surface: 233.535	Volume: 284.25
Hydrophobic surface: 424.857	Hydrophilic surface: 96.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02395033 NCID-ZINC04706413	MMs02395036 NCID-ZINC04706413	MMs02395034 NCID-ZINC04706413
MMs02395035 NCID-ZINC04706413