MMsINC Database Search


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MMsINC code: MMs03230510

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1=O)C

InChI:

InChI=1/C19H26O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h3,5,12-15H,4,6-11H2,1-2H3/t12-,13-,14+,15-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.39 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -3.91618	SlogP: 3.9433	Reactive groups: 1

Topological Properties
Globularity: 0.176238	Sterimol/B1: 2.28538	Sterimol/B2: 3.99142	Sterimol/B3: 4.85483
Sterimol/B4: 4.90707	Sterimol/L: 13.2243

Surface and Volume Properties
Accessible surface: 468.32	Positive charged surface: 313.435	Negative charged surface: 154.885	Volume: 290.75
Hydrophobic surface: 361.638	Hydrophilic surface: 106.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.