MMsINC Database Search


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MMsINC code: MMs00799079

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)C)c1c2nc(ccc2ccc1CC=C)\C=C\c1ccccc1OC(=O)C

InChI:

InChI=1/C24H21NO4/c1-4-7-20-11-10-19-13-15-21(25-23(19)24(20)29-17(3)27)14-12-18-8-5-6-9-22(18)28-16(2)26/h4-6,8-15H,1,7H2,2-3H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.136 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.23882	SlogP: 4.98427	Reactive groups: 0

Topological Properties
Globularity: 0.0592246	Sterimol/B1: 2.34763	Sterimol/B2: 3.06056	Sterimol/B3: 5.12578
Sterimol/B4: 9.71181	Sterimol/L: 17.7537

Surface and Volume Properties
Accessible surface: 656.21	Positive charged surface: 348.447	Negative charged surface: 302.227	Volume: 381.125
Hydrophobic surface: 527.846	Hydrophilic surface: 128.364

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.