MMsINC Database Search


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MMsINC code: MMs02277148

Type: Neutral
Formula: C₂₇H₃₀O₂

SMILES:

O(C(=O)C(C(CCCC)(c1ccccc1)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C27H30O2/c1-3-5-21-27(23-17-11-7-12-18-23,24-19-13-8-14-20-24)25(26(28)29-4-2)22-15-9-6-10-16-22/h6-20,25H,3-5,21H2,1-2H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.694 kcal/mol

Physical Properties
Molecular Weight: 386.535 g/mol	logS: -7.56256	SlogP: 6.5098	Reactive groups: 0

Topological Properties
Globularity: 0.543188	Sterimol/B1: 3.97835	Sterimol/B2: 4.91159	Sterimol/B3: 7.90031
Sterimol/B4: 8.20338	Sterimol/L: 13.7121

Surface and Volume Properties
Accessible surface: 655.693	Positive charged surface: 425.621	Negative charged surface: 230.072	Volume: 406.75
Hydrophobic surface: 598.518	Hydrophilic surface: 57.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.