MMsINC Database Search


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MMsINC code: MMs02906397

Type: Neutral
Formula: C₂₅H₃₄O₄

SMILES:

O(C(=O)CCc1cc(OCC)c(OCCCC)cc1)c1ccccc1C(C)(C)C

InChI:

InChI=1/C25H34O4/c1-6-8-17-28-22-15-13-19(18-23(22)27-7-2)14-16-24(26)29-21-12-10-9-11-20(21)25(3,4)5/h9-13,15,18H,6-8,14,16-17H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.294 kcal/mol

Physical Properties
Molecular Weight: 398.543 g/mol	logS: -6.62063	SlogP: 6.09987	Reactive groups: 0

Topological Properties
Globularity: 0.0290673	Sterimol/B1: 2.70677	Sterimol/B2: 3.60106	Sterimol/B3: 3.85508
Sterimol/B4: 9.88727	Sterimol/L: 21.2595

Surface and Volume Properties
Accessible surface: 764.694	Positive charged surface: 530.039	Negative charged surface: 234.655	Volume: 421.375
Hydrophobic surface: 641.904	Hydrophilic surface: 122.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.