MMsINC Database Search


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MMsINC code: MMs02360143

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1cc(ccc1)CNCC(O)=O

InChI:

InChI=1/C9H10ClNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h1-4,11H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3884 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -1.85551	SlogP: 1.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0913899	Sterimol/B1: 2.43015	Sterimol/B2: 3.30268	Sterimol/B3: 3.43216
Sterimol/B4: 5.92506	Sterimol/L: 12.9719

Surface and Volume Properties
Accessible surface: 405.596	Positive charged surface: 213.48	Negative charged surface: 192.115	Volume: 180.125
Hydrophobic surface: 282.223	Hydrophilic surface: 123.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.