MMsINC Database Search


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MMsINC code: MMs03828441

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)C1N(CCC1)C(=O)\C=C/c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H19NO3/c1-23-19(22)17-10-5-13-20(17)18(21)12-11-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9,11-12,17H,5,10,13H2,1H3/b12-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.558 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.76927	SlogP: 3.017	Reactive groups: 0

Topological Properties
Globularity: 0.145393	Sterimol/B1: 2.411	Sterimol/B2: 3.3239	Sterimol/B3: 5.77251
Sterimol/B4: 8.23636	Sterimol/L: 14.6092

Surface and Volume Properties
Accessible surface: 564.595	Positive charged surface: 373.623	Negative charged surface: 181.774	Volume: 302.625
Hydrophobic surface: 531.193	Hydrophilic surface: 33.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.