MMsINC Database Search


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MMsINC code: MMs02772989

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)c1cc(NC(=O)c2cc(ccc2)C)ccc1)Cc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C25H23NO5/c1-3-30-24(28)20-10-5-8-18(14-20)16-31-25(29)21-11-6-12-22(15-21)26-23(27)19-9-4-7-17(2)13-19/h4-15H,3,16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.432 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.68736	SlogP: 5.04742	Reactive groups: 0

Topological Properties
Globularity: 0.0337196	Sterimol/B1: 3.03964	Sterimol/B2: 3.86394	Sterimol/B3: 5.26858
Sterimol/B4: 5.39541	Sterimol/L: 24.1876

Surface and Volume Properties
Accessible surface: 764.435	Positive charged surface: 453.065	Negative charged surface: 311.37	Volume: 405.75
Hydrophobic surface: 624.813	Hydrophilic surface: 139.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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.