MMsINC Database Search


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MMsINC code: MMs03139739

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1cc2cc(n(c2cc1)Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C25H23NO3/c1-2-28-25(27)24-16-21-15-22(29-18-20-11-7-4-8-12-20)13-14-23(21)26(24)17-19-9-5-3-6-10-19/h3-16H,2,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2161 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.01683	SlogP: 5.9781	Reactive groups: 0

Topological Properties
Globularity: 0.0448673	Sterimol/B1: 3.18875	Sterimol/B2: 3.46382	Sterimol/B3: 4.07042
Sterimol/B4: 7.4034	Sterimol/L: 20.4753

Surface and Volume Properties
Accessible surface: 670.549	Positive charged surface: 384.842	Negative charged surface: 280.294	Volume: 387.25
Hydrophobic surface: 589.199	Hydrophilic surface: 81.35

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.