MMsINC Database Search


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MMsINC code: MMs02440158

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O(C)C1C2=C(C3C(CC2)C2(CCC(O)C(C3)C2=O)C)C=CC1

InChI:

InChI=1/C19H26O3/c1-19-9-8-16(20)14(18(19)21)10-13-11-4-3-5-17(22-2)12(11)6-7-15(13)19/h3-4,13-17,20H,5-10H2,1-2H3/t13-,14-,15-,16+,17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6385 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -2.23353	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.150428	Sterimol/B1: 2.32081	Sterimol/B2: 2.82946	Sterimol/B3: 5.08177
Sterimol/B4: 6.96266	Sterimol/L: 13.7349

Surface and Volume Properties
Accessible surface: 513.219	Positive charged surface: 383.346	Negative charged surface: 129.872	Volume: 302.125
Hydrophobic surface: 397.081	Hydrophilic surface: 116.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.