MMsINC Database Search


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MMsINC code: MMs03130388

Type: Neutral
Formula: C₂₅H₂₇NO₃

SMILES:

O(C(C)C)C(=O)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C25H27NO3/c1-19(2)29-24(28)23(18-27)26-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,26-27H,18H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.265 kcal/mol

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

Topological Properties
Globularity: 0.312165	Sterimol/B1: 4.69937	Sterimol/B2: 5.23957	Sterimol/B3: 5.70317
Sterimol/B4: 6.53814	Sterimol/L: 15.2963

Surface and Volume Properties
Accessible surface: 641.987	Positive charged surface: 397.736	Negative charged surface: 244.251	Volume: 393.125
Hydrophobic surface: 538.606	Hydrophilic surface: 103.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.