MMsINC Database Search


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MMsINC code: MMs02996002

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC1CCCCC1Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H17NO3/c15-12-8-4-3-7-11(12)14-10-6-2-1-5-9(10)13(16)17/h1-2,5-6,11-12,14-15H,3-4,7-8H2,(H,16,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9988 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.90412	SlogP: 2.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0967106	Sterimol/B1: 2.98502	Sterimol/B2: 3.09353	Sterimol/B3: 3.81046
Sterimol/B4: 6.34883	Sterimol/L: 12.6649

Surface and Volume Properties
Accessible surface: 448.864	Positive charged surface: 301.647	Negative charged surface: 147.217	Volume: 228.25
Hydrophobic surface: 314.388	Hydrophilic surface: 134.476

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02996003
PUBCHEM-ZINC03117388