MMsINC Database Search


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MMsINC code: MMs01760065

Type: Neutral
Formula: C₂₄H₁₈ClNO₃

SMILES:

Clc1ccc(-n2c3c(cc(OC(=O)c4ccccc4)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C24H18ClNO3/c1-15-23(16(2)27)21-14-20(29-24(28)17-6-4-3-5-7-17)12-13-22(21)26(15)19-10-8-18(25)9-11-19/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.532 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.86666	SlogP: 6.01412	Reactive groups: 0

Topological Properties
Globularity: 0.058416	Sterimol/B1: 3.07279	Sterimol/B2: 4.37302	Sterimol/B3: 4.38542
Sterimol/B4: 7.75822	Sterimol/L: 19.6506

Surface and Volume Properties
Accessible surface: 678.305	Positive charged surface: 327.076	Negative charged surface: 346.538	Volume: 376.25
Hydrophobic surface: 609.35	Hydrophilic surface: 68.955

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.