MMsINC Database Search


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MMsINC code: MMs02107855

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)-c1n2c(CCC2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C17H16ClNO4/c1-22-16(20)13-12-4-3-9-19(12)15(14(13)17(21)23-2)10-5-7-11(18)8-6-10/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3545 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.1536	SlogP: 3.59427	Reactive groups: 0

Topological Properties
Globularity: 0.0728687	Sterimol/B1: 3.03889	Sterimol/B2: 3.67161	Sterimol/B3: 5.03072
Sterimol/B4: 7.50973	Sterimol/L: 15.6557

Surface and Volume Properties
Accessible surface: 570.177	Positive charged surface: 354.271	Negative charged surface: 215.906	Volume: 302.25
Hydrophobic surface: 491.833	Hydrophilic surface: 78.344

Pharmacophoric Properties
Hydrogen bond donors: 0	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.