MMsINC Database Search


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MMsINC code: MMs03673388

Type: Neutral
Formula: C₁₀H₁₂ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)NCC(O)CO

InChI:

InChI=1/C10H12ClNO3/c11-8-3-1-2-7(4-8)10(15)12-5-9(14)6-13/h1-4,9,13-14H,5-6H2,(H,12,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6313 kcal/mol

Physical Properties
Molecular Weight: 229.663 g/mol	logS: -1.86022	SlogP: 0.423	Reactive groups: 0

Topological Properties
Globularity: 0.0286067	Sterimol/B1: 2.59028	Sterimol/B2: 3.10041	Sterimol/B3: 3.16535
Sterimol/B4: 5.9825	Sterimol/L: 14.449

Surface and Volume Properties
Accessible surface: 440.055	Positive charged surface: 239.83	Negative charged surface: 200.225	Volume: 203
Hydrophobic surface: 304.206	Hydrophilic surface: 135.849

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