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MMsINC code: MMs03957633

Type: Neutral
Formula: C₁₄H₁₆ClNO₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C14H16ClNO3/c15-10-6-7-12(11(8-10)14(18)19)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4272 kcal/mol

Physical Properties
Molecular Weight: 281.739 g/mol	logS: -4.14518	SlogP: 3.557	Reactive groups: 0

Topological Properties
Globularity: 0.0649813	Sterimol/B1: 2.53899	Sterimol/B2: 3.03615	Sterimol/B3: 3.81233
Sterimol/B4: 7.20334	Sterimol/L: 15.1763

Surface and Volume Properties
Accessible surface: 492.823	Positive charged surface: 291.631	Negative charged surface: 201.192	Volume: 255
Hydrophobic surface: 385.309	Hydrophilic surface: 107.514

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03957634
VITASM-ZINC04695640