MMsINC Database Search


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MMsINC code: MMs00609792

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1cc(cc(OC)c1OC)CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16ClNO4/c1-21-14-8-10(7-13(17)15(14)22-2)9-18-12-5-3-11(4-6-12)16(19)20/h3-8,18H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5759 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -3.75369	SlogP: 3.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0574272	Sterimol/B1: 2.30885	Sterimol/B2: 3.48424	Sterimol/B3: 3.96302
Sterimol/B4: 8.35433	Sterimol/L: 18.1398

Surface and Volume Properties
Accessible surface: 572.209	Positive charged surface: 361.927	Negative charged surface: 210.282	Volume: 292.5
Hydrophobic surface: 442.237	Hydrophilic surface: 129.972

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00609793
CHEMBRIDGE-ZINC00360209