MMsINC Database Search


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MMsINC code: MMs00479951

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

OC1(c2c3n(c4c(c3ccc2)cccc4)C1=O)CC

InChI:

InChI=1/C16H13NO2/c1-2-16(19)12-8-5-7-11-10-6-3-4-9-13(10)17(14(11)12)15(16)18/h3-9,19H,2H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3644 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.25162	SlogP: 3.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0532281	Sterimol/B1: 2.61293	Sterimol/B2: 2.95075	Sterimol/B3: 3.99845
Sterimol/B4: 7.40134	Sterimol/L: 12.9463

Surface and Volume Properties
Accessible surface: 450.613	Positive charged surface: 233.88	Negative charged surface: 204.533	Volume: 237.625
Hydrophobic surface: 365.295	Hydrophilic surface: 85.318

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.