MMsINC Database Search


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MMsINC code: MMs00785806

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

o1c(ccc1C)C(=O)CCNc1cc2oc3c(c2cc1)cccc3

InChI:

InChI=1/C20H17NO3/c1-13-6-9-19(23-13)17(22)10-11-21-14-7-8-16-15-4-2-3-5-18(15)24-20(16)12-14/h2-9,12,21H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.166 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -6.51948	SlogP: 5.17232	Reactive groups: 0

Topological Properties
Globularity: 0.00397491	Sterimol/B1: 2.37788	Sterimol/B2: 2.43304	Sterimol/B3: 2.5122
Sterimol/B4: 5.76322	Sterimol/L: 20.7679

Surface and Volume Properties
Accessible surface: 597.304	Positive charged surface: 343.768	Negative charged surface: 241.414	Volume: 310.875
Hydrophobic surface: 529.263	Hydrophilic surface: 68.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.