MMsINC Database Search


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MMsINC code: MMs00376717

Type: Neutral
Formula: C₁₅H₁₄ClNO₃

SMILES:

Clc1c2cc(ccc2nc(C)c1CCC(=O)C)C(O)=O

InChI:

InChI=1/C15H14ClNO3/c1-8(18)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)16/h4,6-7H,3,5H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7736 kcal/mol

Physical Properties
Molecular Weight: 291.734 g/mol	logS: -3.24616	SlogP: 3.41639	Reactive groups: 1

Topological Properties
Globularity: 0.0476179	Sterimol/B1: 2.22697	Sterimol/B2: 3.03782	Sterimol/B3: 3.55293
Sterimol/B4: 7.08043	Sterimol/L: 15.8998

Surface and Volume Properties
Accessible surface: 504.071	Positive charged surface: 264.006	Negative charged surface: 234.472	Volume: 262.125
Hydrophobic surface: 354.658	Hydrophilic surface: 149.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00376718
ASINEX-ZINC04838508