MMsINC Database Search


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MMsINC code: MMs02246931

Type: Neutral
Formula: C₉H₁₀ClNO₃

SMILES:

Clc1ccc(cc1)C(NO)CC(O)=O

InChI:

InChI=1/C9H10ClNO3/c10-7-3-1-6(2-4-7)8(11-14)5-9(12)13/h1-4,8,11,14H,5H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8515 kcal/mol

Physical Properties
Molecular Weight: 215.636 g/mol	logS: -1.46524	SlogP: 1.9301	Reactive groups: 0

Topological Properties
Globularity: 0.125071	Sterimol/B1: 2.88545	Sterimol/B2: 3.25399	Sterimol/B3: 3.65707
Sterimol/B4: 4.62189	Sterimol/L: 13.2903

Surface and Volume Properties
Accessible surface: 396.114	Positive charged surface: 203.875	Negative charged surface: 192.239	Volume: 184.75
Hydrophobic surface: 240.153	Hydrophilic surface: 155.961

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02246932
NCID-ZINC01592373