MMsINC Database Search


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MMsINC code: MMs01340118

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C25H23NO4/c1-3-18-12-14-20(15-13-18)25(29)30-23(19-8-5-4-6-9-19)24(28)26-22-11-7-10-21(16-22)17(2)27/h4-16,23H,3H2,1-2H3,(H,26,28)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.571 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.83235	SlogP: 5.08387	Reactive groups: 0

Topological Properties
Globularity: 0.0901622	Sterimol/B1: 3.41594	Sterimol/B2: 3.77909	Sterimol/B3: 5.38667
Sterimol/B4: 9.95086	Sterimol/L: 18.0977

Surface and Volume Properties
Accessible surface: 717.616	Positive charged surface: 401.544	Negative charged surface: 316.072	Volume: 393.625
Hydrophobic surface: 592.985	Hydrophilic surface: 124.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.