MMsINC Database Search


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MMsINC code: MMs03039514

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C10H12ClNO2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9668 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.51947	SlogP: 1.9984	Reactive groups: 0

Topological Properties
Globularity: 0.152359	Sterimol/B1: 3.3256	Sterimol/B2: 3.41757	Sterimol/B3: 3.56478
Sterimol/B4: 5.94842	Sterimol/L: 12.7581

Surface and Volume Properties
Accessible surface: 426.187	Positive charged surface: 234.98	Negative charged surface: 191.206	Volume: 197.625
Hydrophobic surface: 319.197	Hydrophilic surface: 106.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.