MMsINC Database Search


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MMsINC code: MMs03006015

Type: Neutral
Formula: C₁₁H₁₂ClNO₄

SMILES:

ClC(OCCNC(Oc1ccc(cc1)C)=O)=O

InChI:

InChI=1/C11H12ClNO4/c1-8-2-4-9(5-3-8)17-11(15)13-6-7-16-10(12)14/h2-5H,6-7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7374 kcal/mol

Physical Properties
Molecular Weight: 257.673 g/mol	logS: -3.27559	SlogP: 2.45882	Reactive groups: 0

Topological Properties
Globularity: 0.0440546	Sterimol/B1: 2.86223	Sterimol/B2: 3.91564	Sterimol/B3: 3.98765
Sterimol/B4: 4.0222	Sterimol/L: 16.0985

Surface and Volume Properties
Accessible surface: 491.677	Positive charged surface: 261.845	Negative charged surface: 229.832	Volume: 227.75
Hydrophobic surface: 302.596	Hydrophilic surface: 189.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.