MMsINC Database Search


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MMsINC code: MMs02031744

Type: Neutral
Formula: C₂₈H₂₇NO₃

SMILES:

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

InChI:

InChI=1/C28H27NO3/c1-17-6-9-20(10-7-17)24-14-22(28(30)29-23-11-8-18(2)19(3)12-23)13-21-15-26(31-4)27(32-5)16-25(21)24/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)=157.498 kcal/mol

Physical Properties
Molecular Weight: 425.528 g/mol	logS: -9.18165	SlogP: 6.70156	Reactive groups: 0

Topological Properties
Globularity: 0.0283748	Sterimol/B1: 2.31767	Sterimol/B2: 3.20065	Sterimol/B3: 3.88473
Sterimol/B4: 13.0021	Sterimol/L: 19.0341

Surface and Volume Properties
Accessible surface: 742.721	Positive charged surface: 480.804	Negative charged surface: 247.878	Volume: 430.125
Hydrophobic surface: 688.413	Hydrophilic surface: 54.308

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.