MMsINC Database Search


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MMsINC code: MMs00881721

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C1c2c(CCC1C(O)c1ncccc1)cccc2

InChI:

InChI=1/C16H15NO2/c18-15-12-6-2-1-5-11(12)8-9-13(15)16(19)14-7-3-4-10-17-14/h1-7,10,13,16,19H,8-9H2/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8588 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -2.6055	SlogP: 2.65577	Reactive groups: 0

Topological Properties
Globularity: 0.0853669	Sterimol/B1: 3.10633	Sterimol/B2: 3.1835	Sterimol/B3: 3.9308
Sterimol/B4: 5.04992	Sterimol/L: 14.5274

Surface and Volume Properties
Accessible surface: 463.884	Positive charged surface: 286.362	Negative charged surface: 177.523	Volume: 247.875
Hydrophobic surface: 397.952	Hydrophilic surface: 65.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.