MMsINC Database Search


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MMsINC code: MMs01664773

Type: Tautomer
Formula: C₁₈H₁₃NO₃

SMILES:

Oc1cc(ccc1)\C=C\c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C18H13NO3/c20-14-5-3-4-12(10-14)8-9-13-11-16(18(21)22)15-6-1-2-7-17(15)19-13/h1-11,20H,(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.219 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -3.98107	SlogP: 3.809	Reactive groups: 0

Topological Properties
Globularity: 0.00125117	Sterimol/B1: 2.10613	Sterimol/B2: 2.18913	Sterimol/B3: 3.5311
Sterimol/B4: 7.42408	Sterimol/L: 16.0089

Surface and Volume Properties
Accessible surface: 530.074	Positive charged surface: 281.994	Negative charged surface: 242.544	Volume: 275.75
Hydrophobic surface: 371.168	Hydrophilic surface: 158.906

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:

Parent related molecule:

MMs01664772
ENAMINE-ZINC06508048