MMsINC Database Search


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MMsINC code: MMs02694564

Type: Neutral
Formula: C₂₀H₁₅ClO₂

SMILES:

Clc1ccc(OC(=O)\C=C\c2c3c(ccc2)cccc3)cc1C

InChI:

InChI=1/C20H15ClO2/c1-14-13-17(10-11-19(14)21)23-20(22)12-9-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8828 kcal/mol

Physical Properties
Molecular Weight: 322.791 g/mol	logS: -6.7774	SlogP: 5.42042	Reactive groups: 0

Topological Properties
Globularity: 0.0473004	Sterimol/B1: 2.26701	Sterimol/B2: 3.51202	Sterimol/B3: 5.3933
Sterimol/B4: 6.28242	Sterimol/L: 18.2554

Surface and Volume Properties
Accessible surface: 571.143	Positive charged surface: 262.151	Negative charged surface: 299.021	Volume: 307.875
Hydrophobic surface: 535.342	Hydrophilic surface: 35.801

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.