MMsINC Database Search


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MMsINC code: MMs00789356

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

Oc1c(cccc1CNc1ccc(cc1)C(OCC)=O)CC=C

InChI:

InChI=1/C19H21NO3/c1-3-6-14-7-5-8-16(18(14)21)13-20-17-11-9-15(10-12-17)19(22)23-4-2/h3,5,7-12,20-21H,1,4,6,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5937 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.45439	SlogP: 4.17587	Reactive groups: 0

Topological Properties
Globularity: 0.0542371	Sterimol/B1: 2.50095	Sterimol/B2: 3.16788	Sterimol/B3: 5.10684
Sterimol/B4: 5.63398	Sterimol/L: 20.0434

Surface and Volume Properties
Accessible surface: 611.167	Positive charged surface: 389.369	Negative charged surface: 221.798	Volume: 319.25
Hydrophobic surface: 456.079	Hydrophilic surface: 155.088

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.