MMsINC Database Search


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MMsINC code: MMs03547141

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O1C2C1c1c(CC2)c2c(nc3c(c2)cccc3)cc1

InChI:

InChI=1/C17H13NO/c1-2-4-14-10(3-1)9-13-11-6-8-16-17(19-16)12(11)5-7-15(13)18-14/h1-5,7,9,16-17H,6,8H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4355 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.47078	SlogP: 3.86957	Reactive groups: 1

Topological Properties
Globularity: 0.0230649	Sterimol/B1: 2.91763	Sterimol/B2: 2.97801	Sterimol/B3: 3.1316
Sterimol/B4: 6.32927	Sterimol/L: 14.1708

Surface and Volume Properties
Accessible surface: 457.301	Positive charged surface: 253.701	Negative charged surface: 192.528	Volume: 242
Hydrophobic surface: 411.452	Hydrophilic surface: 45.849

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

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.