MMsINC Database Search


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MMsINC code: MMs02907489

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(CC=C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C23H25NO4/c1-5-14-28-19-12-13-21-20(15-19)22(23(25)27-7-3)16(4)24(21)17-8-10-18(11-9-17)26-6-2/h5,8-13,15H,1,6-7,14H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.287 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.33918	SlogP: 5.07912	Reactive groups: 0

Topological Properties
Globularity: 0.043393	Sterimol/B1: 3.52397	Sterimol/B2: 3.93567	Sterimol/B3: 7.03084
Sterimol/B4: 8.29972	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 717.362	Positive charged surface: 446.672	Negative charged surface: 265.454	Volume: 381.625
Hydrophobic surface: 560.484	Hydrophilic surface: 156.878

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.