MMsINC Database Search


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MMsINC code: MMs02596418

Type: Neutral
Formula: C₂₀H₁₇ClO

SMILES:

Clc1ccccc1COc1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H17ClO/c1-15-6-8-16(9-7-15)17-10-12-19(13-11-17)22-14-18-4-2-3-5-20(18)21/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6961 kcal/mol

Physical Properties
Molecular Weight: 308.808 g/mol	logS: -6.83775	SlogP: 6.16082	Reactive groups: 0

Topological Properties
Globularity: 0.00335924	Sterimol/B1: 2.37896	Sterimol/B2: 2.51228	Sterimol/B3: 4.35717
Sterimol/B4: 4.72303	Sterimol/L: 19.2849

Surface and Volume Properties
Accessible surface: 574.1	Positive charged surface: 270.049	Negative charged surface: 293.431	Volume: 308.25
Hydrophobic surface: 569.425	Hydrophilic surface: 4.6750000000001

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.