MMsINC Database Search


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MMsINC code: MMs00617694

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

Oc1ccccc1N\C(\C)=C/1\C(=O)C(C(OC)=O)C(CC\1=O)(C)C

InChI:

InChI=1/C18H21NO5/c1-10(19-11-7-5-6-8-12(11)20)14-13(21)9-18(2,3)15(16(14)22)17(23)24-4/h5-8,15,19-20H,9H2,1-4H3/b14-10-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.47 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.49803	SlogP: 2.4354	Reactive groups: 1

Topological Properties
Globularity: 0.15907	Sterimol/B1: 2.39576	Sterimol/B2: 3.64538	Sterimol/B3: 6.22679
Sterimol/B4: 6.97455	Sterimol/L: 14.0389

Surface and Volume Properties
Accessible surface: 552.856	Positive charged surface: 370.393	Negative charged surface: 182.464	Volume: 308.875
Hydrophobic surface: 406.497	Hydrophilic surface: 146.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.