MMsINC Database Search


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MMsINC code: MMs00270930

Type: Neutral
Formula: C₁₂H₁₂ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C12H12ClNO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5518 kcal/mol

Physical Properties
Molecular Weight: 285.683 g/mol	logS: -2.34067	SlogP: 1.3878	Reactive groups: 0

Topological Properties
Globularity: 0.0906345	Sterimol/B1: 2.27003	Sterimol/B2: 4.27818	Sterimol/B3: 4.72971
Sterimol/B4: 5.63513	Sterimol/L: 14.4052

Surface and Volume Properties
Accessible surface: 493.483	Positive charged surface: 239.171	Negative charged surface: 254.312	Volume: 239.375
Hydrophobic surface: 278.434	Hydrophilic surface: 215.049

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00270931
ASINEX-ZINC02406206