MMsINC Database Search


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MMsINC code: MMs03379832

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)CN)c1ccccc1-c1ccc(cc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.483 kcal/mol

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

Topological Properties
Globularity: 0.0735492	Sterimol/B1: 2.49471	Sterimol/B2: 3.43246	Sterimol/B3: 3.68244
Sterimol/B4: 9.32778	Sterimol/L: 16.1583

Surface and Volume Properties
Accessible surface: 554.563	Positive charged surface: 345.727	Negative charged surface: 206.321	Volume: 286
Hydrophobic surface: 364.266	Hydrophilic surface: 190.297

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

MMs03379833
PUBCHEM-ZINC05766842