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MMsINC code: MMs02875163

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CNc1cc(ccc1)-c1ccccc1CC(O)=O)C

InChI:

InChI=1/C16H17NO3/c1-20-11-17-14-7-4-6-12(9-14)15-8-3-2-5-13(15)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7808 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.48673	SlogP: 2.99647	Reactive groups: 0

Topological Properties
Globularity: 0.13443	Sterimol/B1: 2.62348	Sterimol/B2: 3.32938	Sterimol/B3: 4.6847
Sterimol/B4: 5.66206	Sterimol/L: 14.6094

Surface and Volume Properties
Accessible surface: 509.784	Positive charged surface: 342.431	Negative charged surface: 165.982	Volume: 267.875
Hydrophobic surface: 385.676	Hydrophilic surface: 124.108

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

MMs02875164
PUBCHEM-ZINC02135977