MMsINC Database Search


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MMsINC code: MMs03534474

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1cc(NC(=O)\C=C/c2ccccc2)ccc1C

InChI:

InChI=1/C16H15NO2/c1-12-7-9-14(11-15(12)18)17-16(19)10-8-13-5-3-2-4-6-13/h2-11,18H,1H3,(H,17,19)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7287 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.65921	SlogP: 3.35252	Reactive groups: 0

Topological Properties
Globularity: 0.0850949	Sterimol/B1: 3.55138	Sterimol/B2: 3.56149	Sterimol/B3: 3.75663
Sterimol/B4: 6.19308	Sterimol/L: 13.803

Surface and Volume Properties
Accessible surface: 491.398	Positive charged surface: 299.267	Negative charged surface: 192.131	Volume: 252.25
Hydrophobic surface: 420.928	Hydrophilic surface: 70.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.