MMsINC Database Search


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MMsINC code: MMs00340694

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCC=C)=C2O)cc1OC

InChI:

InChI=1/C18H20N2O5/c1-5-7-19-17(22)15-16(21)11-9-13(24-3)14(25-4)10-12(11)20(8-6-2)18(15)23/h5-6,9-10,21H,1-2,7-8H2,3-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0207 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.05866	SlogP: 1.8077	Reactive groups: 0

Topological Properties
Globularity: 0.0645186	Sterimol/B1: 2.31849	Sterimol/B2: 3.27611	Sterimol/B3: 3.99123
Sterimol/B4: 11.127	Sterimol/L: 16.9144

Surface and Volume Properties
Accessible surface: 612.759	Positive charged surface: 419.468	Negative charged surface: 193.292	Volume: 325.375
Hydrophobic surface: 382.584	Hydrophilic surface: 230.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.