MMsINC Database Search


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MMsINC code: MMs02906600

Type: Neutral
Formula: C₂₅H₃₄O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(CC)(C)C)c1ccccc1C(C)(C)C

InChI:

InChI=1/C25H34O3/c1-7-25(5,6)19-14-16-20(17-15-19)27-18-10-13-23(26)28-22-12-9-8-11-21(22)24(2,3)4/h8-9,11-12,14-17H,7,10,13,18H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.791 kcal/mol

Physical Properties
Molecular Weight: 382.544 g/mol	logS: -7.90038	SlogP: 6.4363	Reactive groups: 0

Topological Properties
Globularity: 0.0375143	Sterimol/B1: 2.35868	Sterimol/B2: 3.38456	Sterimol/B3: 5.16023
Sterimol/B4: 6.3678	Sterimol/L: 21.1128

Surface and Volume Properties
Accessible surface: 708.211	Positive charged surface: 465.623	Negative charged surface: 242.588	Volume: 411.5
Hydrophobic surface: 583.408	Hydrophilic surface: 124.803

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.