MMsINC Database Search


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MMsINC code: MMs00590944

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C=C(C(=O)c2cc(CC)c(O)cc12)c1ncccc1

InChI:

InChI=1/C16H13NO3/c1-2-10-7-11-15(8-14(10)18)20-9-12(16(11)19)13-5-3-4-6-17-13/h3-9,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4908 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.4678	SlogP: 2.96577	Reactive groups: 1

Topological Properties
Globularity: 0.0181491	Sterimol/B1: 2.15784	Sterimol/B2: 3.11436	Sterimol/B3: 3.52876
Sterimol/B4: 5.83077	Sterimol/L: 15.5244

Surface and Volume Properties
Accessible surface: 485.157	Positive charged surface: 286.952	Negative charged surface: 198.206	Volume: 251.75
Hydrophobic surface: 380.633	Hydrophilic surface: 104.524

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