MMsINC Database Search


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MMsINC code: MMs02371792

Type: Neutral
Formula: C₂₅H₂₆O₃

SMILES:

O=C1CCCc2c1c1CC3(Cc1cc2CC)Cc1cc(ccc1C3)C(OC)=O

InChI:

InChI=1/C25H26O3/c1-3-15-9-19-13-25(14-21(19)23-20(15)5-4-6-22(23)26)11-17-8-7-16(24(27)28-2)10-18(17)12-25/h7-10H,3-6,11-14H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.055 kcal/mol

Physical Properties
Molecular Weight: 374.48 g/mol	logS: -7.39195	SlogP: 4.43822	Reactive groups: 0

Topological Properties
Globularity: 0.0922583	Sterimol/B1: 1.969	Sterimol/B2: 3.09431	Sterimol/B3: 6.53746
Sterimol/B4: 6.94941	Sterimol/L: 18.7455

Surface and Volume Properties
Accessible surface: 646.584	Positive charged surface: 450.163	Negative charged surface: 196.42	Volume: 376
Hydrophobic surface: 553.046	Hydrophilic surface: 93.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.