MMsINC Database Search


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MMsINC code: MMs02297232

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

o1c2c(nc1C(O)c1ccccc1)cccc2

InChI:

InChI=1/C14H11NO2/c16-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)17-14/h1-9,13,16H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6852 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -3.38563	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.139889	Sterimol/B1: 2.25562	Sterimol/B2: 3.87405	Sterimol/B3: 3.98448
Sterimol/B4: 5.81279	Sterimol/L: 13.1008

Surface and Volume Properties
Accessible surface: 443.205	Positive charged surface: 239.26	Negative charged surface: 203.946	Volume: 217.25
Hydrophobic surface: 369.231	Hydrophilic surface: 73.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.