MMsINC Database Search


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MMsINC code: MMs03275729

Type: Neutral
Formula: C₂₇H₄₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(C)C)Cc1cc(cc(C(C)(C)C)c1O)C(C)C

InChI:

InChI=1/C27H40O2/c1-16(2)18-11-20(24(28)22(14-18)26(5,6)7)13-21-12-19(17(3)4)15-23(25(21)29)27(8,9)10/h11-12,14-17,28-29H,13H2,1-10H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.258 kcal/mol

Physical Properties
Molecular Weight: 396.615 g/mol	logS: -8.88489	SlogP: 7.53037	Reactive groups: 0

Topological Properties
Globularity: 0.154695	Sterimol/B1: 2.5055	Sterimol/B2: 3.15123	Sterimol/B3: 4.83155
Sterimol/B4: 10.3943	Sterimol/L: 14.2745

Surface and Volume Properties
Accessible surface: 684.378	Positive charged surface: 496.495	Negative charged surface: 187.883	Volume: 443
Hydrophobic surface: 493.026	Hydrophilic surface: 191.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.