MMsINC Database Search


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MMsINC code: MMs03132464

Type: Neutral
Formula: C₁₀H₁₂ClNO₃

SMILES:

Clc1cc(ccc1OC)C(N)C(OC)=O

InChI:

InChI=1/C10H12ClNO3/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9H,12H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.665 kcal/mol

Physical Properties
Molecular Weight: 229.663 g/mol	logS: -2.24264	SlogP: 1.6169	Reactive groups: 0

Topological Properties
Globularity: 0.13474	Sterimol/B1: 3.55043	Sterimol/B2: 3.58656	Sterimol/B3: 4.40703
Sterimol/B4: 5.20278	Sterimol/L: 13.074

Surface and Volume Properties
Accessible surface: 439.06	Positive charged surface: 285.655	Negative charged surface: 153.405	Volume: 204.625
Hydrophobic surface: 344.845	Hydrophilic surface: 94.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.