MMsINC Database Search


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MMsINC code: MMs02513891

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1C(=CC2=C(C1=O)C1(C(CC2)C(CCC1)(C)C)C)C(C)C

InChI:

InChI=1/C20H28O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15H,6-10H2,1-5H3/t15-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.834 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -7.24136	SlogP: 4.6436	Reactive groups: 1

Topological Properties
Globularity: 0.112532	Sterimol/B1: 2.34647	Sterimol/B2: 4.3652	Sterimol/B3: 4.45505
Sterimol/B4: 5.23564	Sterimol/L: 14.6507

Surface and Volume Properties
Accessible surface: 517.194	Positive charged surface: 350.529	Negative charged surface: 166.665	Volume: 314.75
Hydrophobic surface: 377.114	Hydrophilic surface: 140.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.