MMsINC Database Search


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MMsINC code: MMs02286250

Type: Neutral
Formula: C₂₅H₂₈O₂

SMILES:

O(C(=O)c1cc2CC3(Cc4cc(c5CCCCc5c4C3)CC)Cc2cc1)C

InChI:

InChI=1/C25H28O2/c1-3-16-10-20-14-25(15-23(20)22-7-5-4-6-21(16)22)12-18-9-8-17(24(26)27-2)11-19(18)13-25/h8-11H,3-7,12-15H2,1-2H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6339 kcal/mol

Physical Properties
Molecular Weight: 360.497 g/mol	logS: -8.38227	SlogP: 4.79799	Reactive groups: 0

Topological Properties
Globularity: 0.0544008	Sterimol/B1: 2.26292	Sterimol/B2: 3.5123	Sterimol/B3: 4.37985
Sterimol/B4: 7.98441	Sterimol/L: 19.4376

Surface and Volume Properties
Accessible surface: 645.255	Positive charged surface: 464.712	Negative charged surface: 180.543	Volume: 372
Hydrophobic surface: 581.855	Hydrophilic surface: 63.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.