MMsINC Database Search


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MMsINC code: MMs01727413

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O1C2(C(C3C(CC2)C2(C(=CC(=O)C=C2)CC3)C)CCC1=O)C

InChI:

InChI=1/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/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)=90.6816 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.59927	SlogP: 3.5899	Reactive groups: 1

Topological Properties
Globularity: 0.221093	Sterimol/B1: 2.25119	Sterimol/B2: 3.53133	Sterimol/B3: 5.21614
Sterimol/B4: 5.85549	Sterimol/L: 14.1137

Surface and Volume Properties
Accessible surface: 485.007	Positive charged surface: 307.571	Negative charged surface: 177.436	Volume: 294
Hydrophobic surface: 345.574	Hydrophilic surface: 139.433

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.