MMsINC Database Search


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MMsINC code: MMs02110641

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2663 kcal/mol

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

Topological Properties
Globularity: 0.203414	Sterimol/B1: 2.46948	Sterimol/B2: 2.99156	Sterimol/B3: 4.01057
Sterimol/B4: 5.70678	Sterimol/L: 12.2769

Surface and Volume Properties
Accessible surface: 396.377	Positive charged surface: 224.249	Negative charged surface: 172.128	Volume: 181
Hydrophobic surface: 309.485	Hydrophilic surface: 86.892

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.