MMsINC Database Search


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MMsINC code: MMs01181768

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O1c2c(CC1)cccc2C(=O)N(CC1=COc2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C25H19NO4/c27-23-18(16-30-22-12-5-4-10-20(22)23)15-26(19-8-2-1-3-9-19)25(28)21-11-6-7-17-13-14-29-24(17)21/h1-12,16H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.293 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -6.38397	SlogP: 4.42747	Reactive groups: 1

Topological Properties
Globularity: 0.119804	Sterimol/B1: 2.38494	Sterimol/B2: 4.26465	Sterimol/B3: 4.64245
Sterimol/B4: 9.63143	Sterimol/L: 16.3345

Surface and Volume Properties
Accessible surface: 621.546	Positive charged surface: 364.124	Negative charged surface: 257.422	Volume: 370.625
Hydrophobic surface: 577.377	Hydrophilic surface: 44.169

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.