MMsINC Database Search


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MMsINC code: MMs02486758

Type: Neutral
Formula: C₂₅H₂₇NO₃

SMILES:

O(C(=O)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C)CC

InChI:

InChI=1/C25H27NO3/c1-3-29-24(28)23(19(2)27)26-25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19,23,26-27H,3H2,1-2H3/t19-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.889 kcal/mol

Physical Properties
Molecular Weight: 389.495 g/mol	logS: -5.52123	SlogP: 4.1921	Reactive groups: 0

Topological Properties
Globularity: 0.387563	Sterimol/B1: 5.12641	Sterimol/B2: 5.47296	Sterimol/B3: 5.53691
Sterimol/B4: 6.31451	Sterimol/L: 14.7631

Surface and Volume Properties
Accessible surface: 630.633	Positive charged surface: 400.33	Negative charged surface: 230.304	Volume: 405
Hydrophobic surface: 533.655	Hydrophilic surface: 96.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.