MMsINC Database Search


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MMsINC code: MMs00706748

Type: Neutral
Formula: C₂₈H₂₇NO₃

SMILES:

O(C)c1cc2c(cc1OC)cc(cc2-c1ccc(cc1)C)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C28H27NO3/c1-17-7-10-20(11-8-17)23-14-22(28(30)29-25-12-18(2)6-9-19(25)3)13-21-15-26(31-4)27(32-5)16-24(21)23/h6-16H,1-5H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.519 kcal/mol

Physical Properties
Molecular Weight: 425.528 g/mol	logS: -8.8682	SlogP: 6.70156	Reactive groups: 0

Topological Properties
Globularity: 0.0323853	Sterimol/B1: 2.35592	Sterimol/B2: 3.14965	Sterimol/B3: 3.61124
Sterimol/B4: 12.6839	Sterimol/L: 17.8996

Surface and Volume Properties
Accessible surface: 745.303	Positive charged surface: 481.527	Negative charged surface: 249.417	Volume: 429.5
Hydrophobic surface: 699.018	Hydrophilic surface: 46.285

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.