MMsINC Database Search


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MMsINC code: MMs00786916

Type: Neutral
Formula: C₁₄H₁₆ClNO₃

SMILES:

Clc1ccccc1NC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C14H16ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4043 kcal/mol

Physical Properties
Molecular Weight: 281.739 g/mol	logS: -3.41288	SlogP: 3.1695	Reactive groups: 0

Topological Properties
Globularity: 0.197613	Sterimol/B1: 2.46951	Sterimol/B2: 4.67487	Sterimol/B3: 4.97757
Sterimol/B4: 6.16117	Sterimol/L: 12.6

Surface and Volume Properties
Accessible surface: 474.137	Positive charged surface: 270.973	Negative charged surface: 203.165	Volume: 253.5
Hydrophobic surface: 383.481	Hydrophilic surface: 90.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00786917
CHEMBRIDGE-ZINC04795513