MMsINC Database Search


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MMsINC code: MMs01353173

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)N(C(C)C)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.653 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.56435	SlogP: 4.909	Reactive groups: 0

Topological Properties
Globularity: 0.0781339	Sterimol/B1: 2.06804	Sterimol/B2: 3.7487	Sterimol/B3: 5.98497
Sterimol/B4: 7.64677	Sterimol/L: 17.8126

Surface and Volume Properties
Accessible surface: 670.599	Positive charged surface: 389.025	Negative charged surface: 281.574	Volume: 387.875
Hydrophobic surface: 585.512	Hydrophilic surface: 85.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.