MMsINC Database Search


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MMsINC code: MMs02383268

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O1C2(C(C3C(CC2)C2(C(=CC(=O)CC2)C=C3)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/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6785 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -3.65252	SlogP: 3.5899	Reactive groups: 1

Topological Properties
Globularity: 0.119117	Sterimol/B1: 2.02295	Sterimol/B2: 3.88325	Sterimol/B3: 5.07719
Sterimol/B4: 5.42894	Sterimol/L: 14.9322

Surface and Volume Properties
Accessible surface: 484.716	Positive charged surface: 293.402	Negative charged surface: 191.314	Volume: 293.75
Hydrophobic surface: 343.348	Hydrophilic surface: 141.368

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.