MMsINC Database Search


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MMsINC code: MMs00496924

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)CCc2ccccc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H14ClNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6449 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.00195	SlogP: 3.60947	Reactive groups: 0

Topological Properties
Globularity: 0.0437386	Sterimol/B1: 3.22659	Sterimol/B2: 3.62654	Sterimol/B3: 4.80784
Sterimol/B4: 6.19251	Sterimol/L: 16.3043

Surface and Volume Properties
Accessible surface: 537.935	Positive charged surface: 278.748	Negative charged surface: 259.187	Volume: 277.375
Hydrophobic surface: 418.312	Hydrophilic surface: 119.623

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

MMs00496925
CHEMBLOCK-ZINC00094183