MMsINC Database Search


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MMsINC code: MMs02906794

Type: Neutral
Formula: C₂₇H₃₀O₃

SMILES:

O(C(=O)CCCOc1cc(C)c(cc1)C(C)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C27H30O3/c1-19(2)26-16-15-25(18-21(26)4)29-17-5-6-27(28)30-24-13-11-23(12-14-24)22-9-7-20(3)8-10-22/h7-16,18-19H,5-6,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.022 kcal/mol

Physical Properties
Molecular Weight: 402.534 g/mol	logS: -8.53803	SlogP: 6.85844	Reactive groups: 0

Topological Properties
Globularity: 0.019919	Sterimol/B1: 3.0407	Sterimol/B2: 3.38921	Sterimol/B3: 3.76634
Sterimol/B4: 5.42153	Sterimol/L: 25.6408

Surface and Volume Properties
Accessible surface: 765.206	Positive charged surface: 464.211	Negative charged surface: 290.738	Volume: 422.25
Hydrophobic surface: 687.233	Hydrophilic surface: 77.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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.