MMsINC Database Search


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MMsINC code: MMs02428706

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O=C1CCC=2C(=C1)CCC1C3CCC(C(=O)C)C3(C=CC1=2)C

InChI:

InChI=1/C20H24O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7778 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -4.0815	SlogP: 4.1736	Reactive groups: 1

Topological Properties
Globularity: 0.0864817	Sterimol/B1: 2.23243	Sterimol/B2: 3.21288	Sterimol/B3: 3.66639
Sterimol/B4: 6.48463	Sterimol/L: 15.0781

Surface and Volume Properties
Accessible surface: 508.466	Positive charged surface: 332.129	Negative charged surface: 176.338	Volume: 299.25
Hydrophobic surface: 413.791	Hydrophilic surface: 94.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.