MMsINC Database Search


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MMsINC code: MMs02300420

Type: Neutral
Formula: C₂₀H₁₇ClO

SMILES:

Clc1ccc(cc1)C(O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17ClO/c21-18-13-11-17(12-14-18)20(22)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19-20,22H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.73 kcal/mol

Physical Properties
Molecular Weight: 308.808 g/mol	logS: -5.36202	SlogP: 5.301	Reactive groups: 0

Topological Properties
Globularity: 0.190917	Sterimol/B1: 3.71577	Sterimol/B2: 3.80403	Sterimol/B3: 3.83346
Sterimol/B4: 7.03738	Sterimol/L: 15.4612

Surface and Volume Properties
Accessible surface: 527.046	Positive charged surface: 261.45	Negative charged surface: 265.596	Volume: 302.75
Hydrophobic surface: 507.118	Hydrophilic surface: 19.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.