MMsINC Database Search


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MMsINC code: MMs02553990

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1cc(C)c(NC(=O)\C=C\c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4309 kcal/mol

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

Topological Properties
Globularity: 0.0108014	Sterimol/B1: 2.05068	Sterimol/B2: 2.15143	Sterimol/B3: 2.93004
Sterimol/B4: 6.62335	Sterimol/L: 16.972

Surface and Volume Properties
Accessible surface: 506.082	Positive charged surface: 281.529	Negative charged surface: 224.553	Volume: 254.5
Hydrophobic surface: 417.51	Hydrophilic surface: 88.572

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.