MMsINC Database Search


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MMsINC code: MMs02099504

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(cc2)CC(O)=O

InChI:

InChI=1/C15H11NO3/c17-14(18)9-10-6-7-13-12(8-10)16-15(19-13)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.975 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -4.73142	SlogP: 3.12187	Reactive groups: 0

Topological Properties
Globularity: 0.0247745	Sterimol/B1: 2.9509	Sterimol/B2: 3.26059	Sterimol/B3: 3.55269
Sterimol/B4: 5.05388	Sterimol/L: 16.2288

Surface and Volume Properties
Accessible surface: 479.436	Positive charged surface: 272.78	Negative charged surface: 206.657	Volume: 234.625
Hydrophobic surface: 347.4	Hydrophilic surface: 132.036

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

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Ions/Tautomers related molecules

MMs02099505
KEYORGANICS-ZINC01390738