MMsINC Database Search


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MMsINC code: MMs02267743

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O\1CCC(N/C/1=C\C(OCc1ccccc1)=O)(C)C

InChI:

InChI=1/C15H19NO3/c1-15(2)8-9-18-13(16-15)10-14(17)19-11-12-6-4-3-5-7-12/h3-7,10,16H,8-9,11H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7861 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.18677	SlogP: 2.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0753506	Sterimol/B1: 2.30264	Sterimol/B2: 3.16016	Sterimol/B3: 4.33393
Sterimol/B4: 6.10539	Sterimol/L: 16.0434

Surface and Volume Properties
Accessible surface: 518.155	Positive charged surface: 345.925	Negative charged surface: 172.23	Volume: 262.5
Hydrophobic surface: 431.954	Hydrophilic surface: 86.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02267744
NCID-ZINC01619146