MMsINC Database Search


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MMsINC code: MMs03956457

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)CCCC(O)=O

InChI:

InChI=1/C13H17NO4/c1-18-11-5-2-4-10(8-11)9-14-12(15)6-3-7-13(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3831 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.54284	SlogP: 1.8327	Reactive groups: 0

Topological Properties
Globularity: 0.0432652	Sterimol/B1: 2.40853	Sterimol/B2: 3.0987	Sterimol/B3: 3.58326
Sterimol/B4: 5.83383	Sterimol/L: 17.8897

Surface and Volume Properties
Accessible surface: 514.04	Positive charged surface: 355.896	Negative charged surface: 158.144	Volume: 243.625
Hydrophobic surface: 352.718	Hydrophilic surface: 161.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03956458
VITASM-ZINC04681971