MMsINC Database Search


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MMsINC code: MMs03966397

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

Oc1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(OC)=O

InChI:

InChI=1/C18H15NO5/c1-24-18(23)15(10-11-6-8-12(20)9-7-11)19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9,15,20H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2244 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.81032	SlogP: 1.77247	Reactive groups: 0

Topological Properties
Globularity: 0.15601	Sterimol/B1: 2.1648	Sterimol/B2: 3.74194	Sterimol/B3: 4.01632
Sterimol/B4: 10.4423	Sterimol/L: 13.8331

Surface and Volume Properties
Accessible surface: 548.058	Positive charged surface: 325.256	Negative charged surface: 222.802	Volume: 294.625
Hydrophobic surface: 412.788	Hydrophilic surface: 135.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.