MMsINC Database Search


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MMsINC code: MMs00879065

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCC=C)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C19H19NO3/c1-3-9-23-19(22)18-12(2)17-15(20-18)10-14(11-16(17)21)13-7-5-4-6-8-13/h3-8,14,20H,1,9-11H2,2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8621 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.247	SlogP: 3.57859	Reactive groups: 0

Topological Properties
Globularity: 0.0463979	Sterimol/B1: 2.12657	Sterimol/B2: 3.62281	Sterimol/B3: 3.80672
Sterimol/B4: 8.25419	Sterimol/L: 17.8076

Surface and Volume Properties
Accessible surface: 577.572	Positive charged surface: 346.999	Negative charged surface: 230.573	Volume: 306.375
Hydrophobic surface: 412.581	Hydrophilic surface: 164.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.