MMsINC Database Search


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MMsINC code: MMs00696397

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C)c1ccc(cc1)C(OCCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C19H17NO5/c1-24-14-9-7-13(8-10-14)19(23)25-12-4-11-20-17(21)15-5-2-3-6-16(15)18(20)22/h2-3,5-10H,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1607 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.36295	SlogP: 2.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0370351	Sterimol/B1: 1.969	Sterimol/B2: 3.99691	Sterimol/B3: 3.99735
Sterimol/B4: 7.28558	Sterimol/L: 19.163

Surface and Volume Properties
Accessible surface: 617.378	Positive charged surface: 380.99	Negative charged surface: 236.388	Volume: 315.125
Hydrophobic surface: 491.708	Hydrophilic surface: 125.67

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