MMsINC Database Search


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MMsINC code: MMs02486756

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=692.819 kcal/mol

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

Topological Properties
Globularity: 0.295046	Sterimol/B1: 3.22434	Sterimol/B2: 4.80091	Sterimol/B3: 6.70015
Sterimol/B4: 6.8324	Sterimol/L: 14.9196

Surface and Volume Properties
Accessible surface: 622.227	Positive charged surface: 365.188	Negative charged surface: 257.038	Volume: 381.375
Hydrophobic surface: 523.761	Hydrophilic surface: 98.466

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.