MMsINC Database Search


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MMsINC code: MMs01662939

Type: Tautomer
Formula: C₁₉H₁₅NO₃

SMILES:

O(C)c1ccccc1\C=C\c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C19H15NO3/c1-23-18-9-5-2-6-13(18)10-11-14-12-16(19(21)22)15-7-3-4-8-17(15)20-14/h2-12H,1H3,(H,21,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0651 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.3934	SlogP: 4.112	Reactive groups: 0

Topological Properties
Globularity: 0.002592	Sterimol/B1: 2.37219	Sterimol/B2: 2.37803	Sterimol/B3: 2.81348
Sterimol/B4: 8.13138	Sterimol/L: 15.6343

Surface and Volume Properties
Accessible surface: 559.857	Positive charged surface: 330.983	Negative charged surface: 222.335	Volume: 296.5
Hydrophobic surface: 448.575	Hydrophilic surface: 111.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01662938
ENAMINE-ZINC06407728