MMsINC Database Search


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MMsINC code: MMs02114437

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

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

InChI:

InChI=1/C9H10ClNO2/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8H,11H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5289 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.19226	SlogP: 1.6083	Reactive groups: 0

Topological Properties
Globularity: 0.195947	Sterimol/B1: 2.49505	Sterimol/B2: 2.82313	Sterimol/B3: 4.08435
Sterimol/B4: 5.80283	Sterimol/L: 12.3202

Surface and Volume Properties
Accessible surface: 396.003	Positive charged surface: 223.975	Negative charged surface: 172.028	Volume: 181.375
Hydrophobic surface: 311.631	Hydrophilic surface: 84.372

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.