MMsINC Database Search


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MMsINC code: MMs02110529

Type: Neutral
Formula: C₉H₁₂ClNO

SMILES:

Clc1cc(ccc1)C(N)CCO

InChI:

InChI=1/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3524 kcal/mol

Physical Properties
Molecular Weight: 185.654 g/mol	logS: -1.78332	SlogP: 1.8177	Reactive groups: 0

Topological Properties
Globularity: 0.110254	Sterimol/B1: 2.40654	Sterimol/B2: 3.2383	Sterimol/B3: 3.42865
Sterimol/B4: 5.87038	Sterimol/L: 12.0489

Surface and Volume Properties
Accessible surface: 384.585	Positive charged surface: 212.413	Negative charged surface: 172.172	Volume: 177.625
Hydrophobic surface: 284.134	Hydrophilic surface: 100.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.