MMsINC Database Search


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MMsINC code: MMs03421819

Type: Neutral
Formula: C₂₇H₄₀O₂

SMILES:

Oc1c(cc(cc1CCCCCC)C)Cc1cc(cc(CCCCCC)c1O)C

InChI:

InChI=1/C27H40O2/c1-5-7-9-11-13-22-15-20(3)17-24(26(22)28)19-25-18-21(4)16-23(27(25)29)14-12-10-8-6-2/h15-18,28-29H,5-14,19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.443 kcal/mol

Physical Properties
Molecular Weight: 396.615 g/mol	logS: -8.88489	SlogP: 7.55095	Reactive groups: 0

Topological Properties
Globularity: 0.0316256	Sterimol/B1: 2.7174	Sterimol/B2: 4.48844	Sterimol/B3: 5.75255
Sterimol/B4: 6.99551	Sterimol/L: 25.0185

Surface and Volume Properties
Accessible surface: 804.851	Positive charged surface: 597.664	Negative charged surface: 207.187	Volume: 447.875
Hydrophobic surface: 718.386	Hydrophilic surface: 86.465

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: 0

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Ions/Tautomers related molecules: no related molecules available.