MMsINC Database Search


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MMsINC code: MMs02395035

Type: Tautomer
Formula: C₁₈H₁₈O₃

SMILES:

OC(CC(=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/h2-12,20-21H,13H2,1H3/b17-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.397 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.64418	SlogP: 3.7639	Reactive groups: 1

Topological Properties
Globularity: 0.032093	Sterimol/B1: 2.23011	Sterimol/B2: 2.34964	Sterimol/B3: 4.57377
Sterimol/B4: 6.17504	Sterimol/L: 17.077

Surface and Volume Properties
Accessible surface: 532.578	Positive charged surface: 300.724	Negative charged surface: 231.854	Volume: 283.125
Hydrophobic surface: 435.15	Hydrophilic surface: 97.428

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

search links for this molecule:

Parent related molecule:

MMs02395032
NCID-ZINC04706413