MMsINC Database Search


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MMsINC code: MMs03377601

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)CN)c1cc(ccc1)-c1ccccc1CCC(O)=O

InChI:

InChI=1/C17H17NO4/c18-11-17(21)22-14-6-3-5-13(10-14)15-7-2-1-4-12(15)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)=87.3944 kcal/mol

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

Topological Properties
Globularity: 0.246302	Sterimol/B1: 2.8201	Sterimol/B2: 3.47771	Sterimol/B3: 6.40619
Sterimol/B4: 8.09566	Sterimol/L: 13.6691

Surface and Volume Properties
Accessible surface: 543.546	Positive charged surface: 337.734	Negative charged surface: 203.619	Volume: 284.875
Hydrophobic surface: 356.626	Hydrophilic surface: 186.92

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

MMs03377602
PUBCHEM-ZINC05764155