MMsINC Database Search


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MMsINC code: MMs01279511

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C25H25NO4/c1-4-15-26-18(2)16-22(19(26)3)23(27)17-30-24(28)25(29,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h4-14,16,29H,1,15,17H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.936 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -4.89146	SlogP: 4.53084	Reactive groups: 0

Topological Properties
Globularity: 0.0875275	Sterimol/B1: 2.58659	Sterimol/B2: 3.12817	Sterimol/B3: 5.90781
Sterimol/B4: 8.43504	Sterimol/L: 18.4663

Surface and Volume Properties
Accessible surface: 715.406	Positive charged surface: 402.894	Negative charged surface: 312.512	Volume: 403.75
Hydrophobic surface: 576.247	Hydrophilic surface: 139.159

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.