MMsINC Database Search


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MMsINC code: MMs01747605

Type: Neutral
Formula: C₁₂H₁₁ClO₂

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)CO

InChI:

InChI=1/C12H11ClO2/c1-8-2-3-9(6-11(8)13)12-5-4-10(7-14)15-12/h2-6,14H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1113 kcal/mol

Physical Properties
Molecular Weight: 222.671 g/mol	logS: -4.19741	SlogP: 3.66712	Reactive groups: 0

Topological Properties
Globularity: 0.0172577	Sterimol/B1: 2.34875	Sterimol/B2: 2.79452	Sterimol/B3: 3.32802
Sterimol/B4: 4.91652	Sterimol/L: 13.7743

Surface and Volume Properties
Accessible surface: 434.262	Positive charged surface: 228.232	Negative charged surface: 206.031	Volume: 208.375
Hydrophobic surface: 362.435	Hydrophilic surface: 71.827

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.