MMsINC Database Search


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MMsINC code: MMs01797452

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O\1c2c(ccc(OCc3ccccc3OC)c2)C(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H19NO4/c1-28-22-9-5-2-6-16(22)15-29-18-10-11-20-23(13-18)30-24(25(20)27)12-17-14-26-21-8-4-3-7-19(17)21/h2-14,26H,15H2,1H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.015 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -6.70705	SlogP: 5.6381	Reactive groups: 1

Topological Properties
Globularity: 0.0149802	Sterimol/B1: 2.53328	Sterimol/B2: 2.81039	Sterimol/B3: 3.96249
Sterimol/B4: 7.3565	Sterimol/L: 21.9499

Surface and Volume Properties
Accessible surface: 685.182	Positive charged surface: 413.958	Negative charged surface: 266.008	Volume: 379.125
Hydrophobic surface: 610.179	Hydrophilic surface: 75.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.