MMsINC Database Search


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MMsINC code: MMs02906602

Type: Neutral
Formula: C₂₅H₃₄O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(CC)(C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H34O3/c1-7-25(5,6)20-12-14-21(15-13-20)27-18-8-9-23(26)28-22-16-10-19(11-17-22)24(2,3)4/h10-17H,7-9,18H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.093 kcal/mol

Physical Properties
Molecular Weight: 382.544 g/mol	logS: -8.21383	SlogP: 6.4363	Reactive groups: 0

Topological Properties
Globularity: 0.0229144	Sterimol/B1: 2.54065	Sterimol/B2: 3.5707	Sterimol/B3: 3.91592
Sterimol/B4: 5.85667	Sterimol/L: 23.6505

Surface and Volume Properties
Accessible surface: 739.729	Positive charged surface: 487.528	Negative charged surface: 252.2	Volume: 411
Hydrophobic surface: 595.991	Hydrophilic surface: 143.738

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.