MMsINC Database Search


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MMsINC code: MMs00139323

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0309 kcal/mol

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

Topological Properties
Globularity: 0.0476708	Sterimol/B1: 2.52153	Sterimol/B2: 3.18813	Sterimol/B3: 3.87782
Sterimol/B4: 9.80468	Sterimol/L: 16.8692

Surface and Volume Properties
Accessible surface: 595.403	Positive charged surface: 425.386	Negative charged surface: 164.127	Volume: 302.375
Hydrophobic surface: 496.094	Hydrophilic surface: 99.309

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.