MMsINC Database Search


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MMsINC code: MMs02401020

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

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

InChI:

InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6964 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -4.35826	SlogP: 4.0874	Reactive groups: 1

Topological Properties
Globularity: 0.176778	Sterimol/B1: 1.98117	Sterimol/B2: 4.00022	Sterimol/B3: 4.9544
Sterimol/B4: 5.37312	Sterimol/L: 13.1863

Surface and Volume Properties
Accessible surface: 474.636	Positive charged surface: 307.774	Negative charged surface: 166.862	Volume: 291.25
Hydrophobic surface: 362.172	Hydrophilic surface: 112.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.