MMsINC Database Search


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MMsINC code: MMs03214965

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc(C(OC)=O)c(c2c1[nH]c1c2cccc1)CC=C(C)C

InChI:

InChI=1/C19H19NO3/c1-11(2)8-9-12-14(19(22)23-3)10-16(21)18-17(12)13-6-4-5-7-15(13)20-18/h4-8,10,20-21H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2396 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.67365	SlogP: 4.32197	Reactive groups: 0

Topological Properties
Globularity: 0.105804	Sterimol/B1: 2.43344	Sterimol/B2: 2.67987	Sterimol/B3: 4.72022
Sterimol/B4: 9.64811	Sterimol/L: 15.1528

Surface and Volume Properties
Accessible surface: 542.738	Positive charged surface: 357.639	Negative charged surface: 175.73	Volume: 303.25
Hydrophobic surface: 446.959	Hydrophilic surface: 95.779

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

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.