MMsINC Database Search


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MMsINC code: MMs03380606

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)CN)c1ccccc1-c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C17H17NO4/c18-11-17(21)22-15-7-2-1-6-14(15)13-5-3-4-12(10-13)8-9-16(19)20/h1-7,10H,8-9,11,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6541 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.76157	SlogP: 2.23487	Reactive groups: 0

Topological Properties
Globularity: 0.20663	Sterimol/B1: 2.50812	Sterimol/B2: 3.04166	Sterimol/B3: 5.93283
Sterimol/B4: 9.21659	Sterimol/L: 14.2277

Surface and Volume Properties
Accessible surface: 545.426	Positive charged surface: 340.829	Negative charged surface: 202.081	Volume: 288
Hydrophobic surface: 359.486	Hydrophilic surface: 185.94

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

MMs03380607
PUBCHEM-ZINC05768078