MMsINC Database Search


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MMsINC code: MMs03827088

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)Cn1c2cc(ccc2cc1)C(OC)=O

InChI:

InChI=1/C16H18N2O4/c1-21-16(20)13-3-2-12-4-5-18(14(12)10-13)11-15(19)17-6-8-22-9-7-17/h2-5,10H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9796 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.30858	SlogP: 1.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0741929	Sterimol/B1: 2.18041	Sterimol/B2: 3.45383	Sterimol/B3: 3.80074
Sterimol/B4: 8.83196	Sterimol/L: 15.5593

Surface and Volume Properties
Accessible surface: 553.468	Positive charged surface: 399.844	Negative charged surface: 147.39	Volume: 286.125
Hydrophobic surface: 459.798	Hydrophilic surface: 93.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.