MMsINC Database Search


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MMsINC code: MMs02609692

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1CCc2cc(ccc12)C(Oc1nc(cc(n1)C)C)C(OCC)=O

InChI:

InChI=1/C18H20N2O4/c1-4-22-17(21)16(24-18-19-11(2)9-12(3)20-18)14-5-6-15-13(10-14)7-8-23-15/h5-6,9-10,16H,4,7-8H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0497 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.30417	SlogP: 2.80701	Reactive groups: 0

Topological Properties
Globularity: 0.149955	Sterimol/B1: 2.43987	Sterimol/B2: 3.5598	Sterimol/B3: 4.87035
Sterimol/B4: 9.35557	Sterimol/L: 15.8032

Surface and Volume Properties
Accessible surface: 623.779	Positive charged surface: 426.344	Negative charged surface: 197.435	Volume: 315.5
Hydrophobic surface: 534.299	Hydrophilic surface: 89.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.