MMsINC Database Search


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MMsINC code: MMs01550932

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1ccc(OCC(=O)Nc2cc(cc(c2)C(OC)=O)C(OC)=O)cc1

InChI:

InChI=1/C18H16ClNO6/c1-24-17(22)11-7-12(18(23)25-2)9-14(8-11)20-16(21)10-26-15-5-3-13(19)4-6-15/h3-9H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9932 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.92944	SlogP: 2.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0159921	Sterimol/B1: 1.98571	Sterimol/B2: 2.56341	Sterimol/B3: 3.15197
Sterimol/B4: 9.4957	Sterimol/L: 20.5642

Surface and Volume Properties
Accessible surface: 659.732	Positive charged surface: 399.169	Negative charged surface: 260.563	Volume: 332
Hydrophobic surface: 520.672	Hydrophilic surface: 139.06

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.