MMsINC Database Search


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MMsINC code: MMs02677967

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1ccc(O)cc1CC

InChI:

InChI=1/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5244 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -2.43291	SlogP: 2.60797	Reactive groups: 0

Topological Properties
Globularity: 0.0912413	Sterimol/B1: 2.25209	Sterimol/B2: 3.28056	Sterimol/B3: 3.52018
Sterimol/B4: 4.85483	Sterimol/L: 9.92424

Surface and Volume Properties
Accessible surface: 333.894	Positive charged surface: 176.659	Negative charged surface: 157.235	Volume: 149
Hydrophobic surface: 259.137	Hydrophilic surface: 74.757

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.