MMsINC Database Search


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MMsINC code: MMs02846809

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C1NC(=O)c2c(cccc2)C1(CC=C)CC=C

InChI:

InChI=1/C15H15NO2/c1-3-9-15(10-4-2)12-8-6-5-7-11(12)13(17)16-14(15)18/h3-8H,1-2,9-10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4151 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.86141	SlogP: 2.3466	Reactive groups: 0

Topological Properties
Globularity: 0.385667	Sterimol/B1: 2.32192	Sterimol/B2: 3.17323	Sterimol/B3: 6.07734
Sterimol/B4: 6.55336	Sterimol/L: 12.1998

Surface and Volume Properties
Accessible surface: 439.594	Positive charged surface: 245.149	Negative charged surface: 194.444	Volume: 239.375
Hydrophobic surface: 268.354	Hydrophilic surface: 171.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.