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MMsINC code: MMs03039103

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(CCC(C)C)c1ccc(cc1OC)C(N)C(O)=O

InChI:

InChI=1/C14H21NO4/c1-9(2)6-7-19-11-5-4-10(8-12(11)18-3)13(15)14(16)17/h4-5,8-9,13H,6-7,15H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7656 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.70582	SlogP: 2.3	Reactive groups: 0

Topological Properties
Globularity: 0.0671284	Sterimol/B1: 3.37291	Sterimol/B2: 4.33588	Sterimol/B3: 4.59182
Sterimol/B4: 5.88417	Sterimol/L: 15.027

Surface and Volume Properties
Accessible surface: 531.242	Positive charged surface: 384.398	Negative charged surface: 146.844	Volume: 267
Hydrophobic surface: 334.667	Hydrophilic surface: 196.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03039104
PUBCHEM-ZINC03676976