MMsINC Database Search


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MMsINC code: MMs01975868

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1c2c(c(cc(c2)C)C)C(=O)CC1c1ccc(OC)cc1

InChI:

InChI=1/C18H18O3/c1-11-8-12(2)18-15(19)10-16(21-17(18)9-11)13-4-6-14(20-3)7-5-13/h4-9,16H,10H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8726 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.53705	SlogP: 4.11404	Reactive groups: 0

Topological Properties
Globularity: 0.0529443	Sterimol/B1: 2.3436	Sterimol/B2: 3.20753	Sterimol/B3: 3.57886
Sterimol/B4: 7.66011	Sterimol/L: 15.948

Surface and Volume Properties
Accessible surface: 525.412	Positive charged surface: 347.998	Negative charged surface: 177.415	Volume: 281
Hydrophobic surface: 480.83	Hydrophilic surface: 44.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.