MMsINC Database Search


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MMsINC code: MMs00139324

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C17H20N2O4/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3401 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.81811	SlogP: 1.9895	Reactive groups: 0

Topological Properties
Globularity: 0.0449368	Sterimol/B1: 2.54181	Sterimol/B2: 3.27504	Sterimol/B3: 3.7946
Sterimol/B4: 9.27724	Sterimol/L: 17.4661

Surface and Volume Properties
Accessible surface: 595.364	Positive charged surface: 425.212	Negative charged surface: 164.262	Volume: 304.875
Hydrophobic surface: 495.422	Hydrophilic surface: 99.942

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.