MMsINC Database Search


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MMsINC code: MMs02339504

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1ccccc1Cc1cc(C)c(O)cc1

InChI:

InChI=1/C14H13ClO/c1-10-8-11(6-7-14(10)16)9-12-4-2-3-5-13(12)15/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6181 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -3.72062	SlogP: 3.94479	Reactive groups: 0

Topological Properties
Globularity: 0.12133	Sterimol/B1: 2.81497	Sterimol/B2: 3.00674	Sterimol/B3: 4.03458
Sterimol/B4: 5.95109	Sterimol/L: 12.3478

Surface and Volume Properties
Accessible surface: 431.785	Positive charged surface: 238.884	Negative charged surface: 192.901	Volume: 226.625
Hydrophobic surface: 387.717	Hydrophilic surface: 44.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.