MMsINC Database Search


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MMsINC code: MMs01014649

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C)c1cc2n(Cc3ccccc3)c(cc2cc1)C(O)=O

InChI:

InChI=1/C17H15NO3/c1-21-14-8-7-13-9-16(17(19)20)18(15(13)10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8739 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.50939	SlogP: 3.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0899173	Sterimol/B1: 3.29404	Sterimol/B2: 3.56158	Sterimol/B3: 4.06861
Sterimol/B4: 7.0023	Sterimol/L: 13.5454

Surface and Volume Properties
Accessible surface: 499.023	Positive charged surface: 296.716	Negative charged surface: 196.771	Volume: 271.125
Hydrophobic surface: 397.739	Hydrophilic surface: 101.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01014650
CHEMDIV-ZINC06751620