MMsINC Database Search


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MMsINC code: MMs01494859

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(C(OCC(=O)c2cc(n(C)c2C)C)=O)c(OC)cc1

InChI:

InChI=1/C17H18ClNO4/c1-10-7-13(11(2)19(10)3)15(20)9-23-17(21)14-8-12(18)5-6-16(14)22-4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9515 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -3.61454	SlogP: 3.70284	Reactive groups: 0

Topological Properties
Globularity: 0.00882775	Sterimol/B1: 2.50605	Sterimol/B2: 2.51162	Sterimol/B3: 2.60625
Sterimol/B4: 8.5644	Sterimol/L: 16.8394

Surface and Volume Properties
Accessible surface: 596.409	Positive charged surface: 368.896	Negative charged surface: 227.513	Volume: 312.625
Hydrophobic surface: 520.346	Hydrophilic surface: 76.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.