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MMsINC code: MMs02875581

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CNc1cc(ccc1)-c1ccc(cc1)CC(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6484 kcal/mol

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

Topological Properties
Globularity: 0.0331636	Sterimol/B1: 2.13982	Sterimol/B2: 2.44686	Sterimol/B3: 4.19046
Sterimol/B4: 6.79518	Sterimol/L: 17.2036

Surface and Volume Properties
Accessible surface: 524.908	Positive charged surface: 338.793	Negative charged surface: 176.377	Volume: 267.875
Hydrophobic surface: 392.044	Hydrophilic surface: 132.864

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

MMs02875582
PUBCHEM-ZINC02136689