MMsINC Database Search


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MMsINC code: MMs01489006

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccc(cc1N)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H16ClNO5/c1-22-11-4-5-12(16(8-11)23-2)15(20)9-24-17(21)10-3-6-13(18)14(19)7-10/h3-8H,9,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.052 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.42179	SlogP: 2.9791	Reactive groups: 0

Topological Properties
Globularity: 0.00513554	Sterimol/B1: 1.969	Sterimol/B2: 2.3759	Sterimol/B3: 2.37666
Sterimol/B4: 8.18726	Sterimol/L: 19.322

Surface and Volume Properties
Accessible surface: 600.441	Positive charged surface: 379.345	Negative charged surface: 221.096	Volume: 309
Hydrophobic surface: 463.723	Hydrophilic surface: 136.718

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