MMsINC Database Search


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MMsINC code: MMs02382651

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

Oc1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C)C

InChI:

InChI=1/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.899 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -7.59458	SlogP: 5.54577	Reactive groups: 0

Topological Properties
Globularity: 0.122146	Sterimol/B1: 2.78756	Sterimol/B2: 3.55504	Sterimol/B3: 4.83418
Sterimol/B4: 5.05213	Sterimol/L: 14.295

Surface and Volume Properties
Accessible surface: 521.999	Positive charged surface: 375.304	Negative charged surface: 146.695	Volume: 315.375
Hydrophobic surface: 392.388	Hydrophilic surface: 129.611

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

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Ions/Tautomers related molecules: no related molecules available.