MMsINC Database Search


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MMsINC code: MMs00702155

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

o1c2c(cc(cc2)C)c(-c2ccc(cc2)C)c1CCC(=O)C

InChI:

InChI=1/C20H20O2/c1-13-4-8-16(9-5-13)20-17-12-14(2)6-10-18(17)22-19(20)11-7-15(3)21/h4-6,8-10,12H,7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3547 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -6.61301	SlogP: 5.23821	Reactive groups: 1

Topological Properties
Globularity: 0.108442	Sterimol/B1: 2.09629	Sterimol/B2: 3.44189	Sterimol/B3: 3.92133
Sterimol/B4: 10.0887	Sterimol/L: 14.6824

Surface and Volume Properties
Accessible surface: 576.881	Positive charged surface: 351.888	Negative charged surface: 220.698	Volume: 306.25
Hydrophobic surface: 530.234	Hydrophilic surface: 46.647

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

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

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Ions/Tautomers related molecules: no related molecules available.