MMsINC Database Search


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MMsINC code: MMs03673389

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7619 kcal/mol

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

Topological Properties
Globularity: 0.0300637	Sterimol/B1: 2.55455	Sterimol/B2: 3.16203	Sterimol/B3: 3.20116
Sterimol/B4: 5.98459	Sterimol/L: 14.4356

Surface and Volume Properties
Accessible surface: 441.004	Positive charged surface: 240.654	Negative charged surface: 200.35	Volume: 204.125
Hydrophobic surface: 304.936	Hydrophilic surface: 136.068

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.