MMsINC Database Search


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MMsINC code: MMs02830641

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C25H23NO4/c1-2-29-25(28)22-10-6-7-11-23(22)26-24(27)17-14-19-12-15-21(16-13-19)30-18-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,26,27)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.448 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.38791	SlogP: 5.3606	Reactive groups: 0

Topological Properties
Globularity: 0.0206865	Sterimol/B1: 2.53255	Sterimol/B2: 2.95483	Sterimol/B3: 3.95262
Sterimol/B4: 9.81202	Sterimol/L: 22.2745

Surface and Volume Properties
Accessible surface: 751.478	Positive charged surface: 439.197	Negative charged surface: 312.281	Volume: 398.875
Hydrophobic surface: 652.563	Hydrophilic surface: 98.915

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: 1

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Ions/Tautomers related molecules: no related molecules available.