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MMsINC code: MMs02630783

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(Cc1ccccc1)C(=O)N1CCCCC1C(O)=O

InChI:

InChI=1/C14H17NO4/c16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6935 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.25183	SlogP: 2.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0936869	Sterimol/B1: 3.55867	Sterimol/B2: 3.6093	Sterimol/B3: 3.998
Sterimol/B4: 5.91435	Sterimol/L: 14.2332

Surface and Volume Properties
Accessible surface: 501.428	Positive charged surface: 333.475	Negative charged surface: 167.953	Volume: 251.375
Hydrophobic surface: 395.3	Hydrophilic surface: 106.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02630784
PUBCHEM-ZINC00057122