MMsINC Database Search


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MMsINC code: MMs00297855

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O1c2c(OCC1C(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C16H15NO3/c1-11-5-4-6-12(9-11)17-16(18)15-10-19-13-7-2-3-8-14(13)20-15/h2-9,15H,10H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6827 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.10483	SlogP: 2.77352	Reactive groups: 0

Topological Properties
Globularity: 0.0143787	Sterimol/B1: 2.43444	Sterimol/B2: 2.53532	Sterimol/B3: 3.35525
Sterimol/B4: 5.77263	Sterimol/L: 16.8718

Surface and Volume Properties
Accessible surface: 508.011	Positive charged surface: 308.364	Negative charged surface: 199.648	Volume: 257.125
Hydrophobic surface: 450.929	Hydrophilic surface: 57.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.