MMsINC Database Search


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MMsINC code: MMs02604671

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OC2CCCCC2)=O)cc1

InChI:

InChI=1/C20H18ClNO4/c1-11-14(20(24)25-13-5-3-2-4-6-13)10-16-18(23)15-9-12(21)7-8-17(15)26-19(16)22-11/h7-10,13H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3978 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.96031	SlogP: 4.86962	Reactive groups: 0

Topological Properties
Globularity: 0.0341541	Sterimol/B1: 2.26378	Sterimol/B2: 3.26133	Sterimol/B3: 3.84748
Sterimol/B4: 8.80651	Sterimol/L: 18.4418

Surface and Volume Properties
Accessible surface: 610.818	Positive charged surface: 360.496	Negative charged surface: 250.322	Volume: 333.875
Hydrophobic surface: 528.737	Hydrophilic surface: 82.081

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.