MMsINC Database Search


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MMsINC code: MMs00025303

Type: Neutral
Formula: C₂₈H₃₀O₄

SMILES:

O1C(c2c(cccc2)C1=O)(c1cc(C)c(O)cc1C(C)C)c1cc(C)c(O)cc1C(C)C

InChI:

InChI=1/C28H30O4/c1-15(2)20-13-25(29)17(5)11-23(20)28(22-10-8-7-9-19(22)27(31)32-28)24-12-18(6)26(30)14-21(24)16(3)4/h7-16,29-30H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.612 kcal/mol

Physical Properties
Molecular Weight: 430.544 g/mol	logS: -8.03057	SlogP: 6.73524	Reactive groups: 0

Topological Properties
Globularity: 0.425451	Sterimol/B1: 3.53121	Sterimol/B2: 3.56848	Sterimol/B3: 6.86322
Sterimol/B4: 8.81964	Sterimol/L: 13.5458

Surface and Volume Properties
Accessible surface: 648.412	Positive charged surface: 410.103	Negative charged surface: 238.309	Volume: 425
Hydrophobic surface: 464.637	Hydrophilic surface: 183.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.