MMsINC Database Search


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MMsINC code: MMs03379758

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C16H15NO4/c17-10-16(20)21-14-4-2-1-3-13(14)12-7-5-11(6-8-12)9-15(18)19/h1-8H,9-10,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6656 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.87965	SlogP: 1.84477	Reactive groups: 0

Topological Properties
Globularity: 0.097234	Sterimol/B1: 2.49371	Sterimol/B2: 3.37112	Sterimol/B3: 3.71742
Sterimol/B4: 9.32468	Sterimol/L: 14.6968

Surface and Volume Properties
Accessible surface: 524.371	Positive charged surface: 330.997	Negative charged surface: 190.859	Volume: 267.5
Hydrophobic surface: 338.328	Hydrophilic surface: 186.043

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

MMs03379759
PUBCHEM-ZINC05766738