MMsINC Database Search


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MMsINC code: MMs01403267

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C18H17NO6/c1-2-24-18(23)14-5-3-4-6-15(14)19-16(21)11-25-17(22)12-7-9-13(20)10-8-12/h3-10,20H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9095 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.11003	SlogP: 2.3644	Reactive groups: 0

Topological Properties
Globularity: 0.0249409	Sterimol/B1: 2.4888	Sterimol/B2: 2.54291	Sterimol/B3: 4.23312
Sterimol/B4: 8.4704	Sterimol/L: 19.4804

Surface and Volume Properties
Accessible surface: 625.531	Positive charged surface: 387.009	Negative charged surface: 238.522	Volume: 316
Hydrophobic surface: 450.393	Hydrophilic surface: 175.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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.