MMsINC Database Search


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MMsINC code: MMs01470292

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C25H23NO4/c27-23(26-17-7-10-19-8-3-1-4-9-19)18-30-25(29)22-15-13-21(14-16-22)24(28)20-11-5-2-6-12-20/h1-6,8-9,11-16H,7,10,17-18H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.881 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.04313	SlogP: 3.82337	Reactive groups: 0

Topological Properties
Globularity: 0.0164851	Sterimol/B1: 3.46864	Sterimol/B2: 3.88006	Sterimol/B3: 5.26559
Sterimol/B4: 5.48312	Sterimol/L: 24.706

Surface and Volume Properties
Accessible surface: 740.197	Positive charged surface: 426.941	Negative charged surface: 313.256	Volume: 393.5
Hydrophobic surface: 613.187	Hydrophilic surface: 127.01

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.