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MMsINC code: MMs02310278

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

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

InChI:

InChI=1/C9H10ClNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7489 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.10714	SlogP: 1.91	Reactive groups: 0

Topological Properties
Globularity: 0.21243	Sterimol/B1: 2.29882	Sterimol/B2: 2.53312	Sterimol/B3: 4.69404
Sterimol/B4: 4.93061	Sterimol/L: 11.6717

Surface and Volume Properties
Accessible surface: 372.039	Positive charged surface: 180.232	Negative charged surface: 191.807	Volume: 176
Hydrophobic surface: 229.608	Hydrophilic surface: 142.431

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

MMs02310279
NCID-ZINC01674862