MMsINC Database Search


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MMsINC code: MMs00465497

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O1C(CN(Cc2ccc(OCC=C)cc2)C1=O)CO

InChI:

InChI=1/C14H17NO4/c1-2-7-18-12-5-3-11(4-6-12)8-15-9-13(10-16)19-14(15)17/h2-6,13,16H,1,7-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5269 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -1.99475	SlogP: 1.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0608097	Sterimol/B1: 2.47314	Sterimol/B2: 3.28061	Sterimol/B3: 3.82042
Sterimol/B4: 5.40284	Sterimol/L: 17.7038

Surface and Volume Properties
Accessible surface: 510.883	Positive charged surface: 336.72	Negative charged surface: 174.163	Volume: 258.375
Hydrophobic surface: 322.68	Hydrophilic surface: 188.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.