MMsINC Database Search


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MMsINC code: MMs02893917

Type: Neutral
Formula: C₂₇H₂₈O₃

SMILES:

O(C(=O)C(C)(C)C)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccc(O)cc1

InChI:

InChI=1/C27H28O3/c1-5-24(19-9-7-6-8-10-19)25(20-11-15-22(28)16-12-20)21-13-17-23(18-14-21)30-26(29)27(2,3)4/h6-18,28H,5H2,1-4H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.692 kcal/mol

Physical Properties
Molecular Weight: 400.518 g/mol	logS: -7.47905	SlogP: 6.53009	Reactive groups: 0

Topological Properties
Globularity: 0.0797496	Sterimol/B1: 2.43584	Sterimol/B2: 2.61352	Sterimol/B3: 5.0939
Sterimol/B4: 10.1089	Sterimol/L: 18.5359

Surface and Volume Properties
Accessible surface: 702.883	Positive charged surface: 445.381	Negative charged surface: 257.502	Volume: 418.625
Hydrophobic surface: 557.938	Hydrophilic surface: 144.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.