MMsINC Database Search


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MMsINC code: MMs03376409

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)CN)c1cc(ccc1)-c1ccc(cc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3274 kcal/mol

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

Topological Properties
Globularity: 0.0413922	Sterimol/B1: 2.49774	Sterimol/B2: 3.03523	Sterimol/B3: 3.26371
Sterimol/B4: 7.92007	Sterimol/L: 15.9659

Surface and Volume Properties
Accessible surface: 537.616	Positive charged surface: 319.994	Negative charged surface: 205.944	Volume: 267.25
Hydrophobic surface: 339.233	Hydrophilic surface: 198.383

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03376410
PUBCHEM-ZINC05763148