MMsINC Database Search


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MMsINC code: MMs01584149

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

Oc1cc(ccc1)C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O

InChI:

InChI=1/C19H17NO4/c1-11-17(15-8-3-4-9-16(15)20-11)18(22)12(2)24-19(23)13-6-5-7-14(21)10-13/h3-10,12,20-21H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5559 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.43441	SlogP: 3.61012	Reactive groups: 0

Topological Properties
Globularity: 0.0617159	Sterimol/B1: 2.38937	Sterimol/B2: 3.76397	Sterimol/B3: 3.82649
Sterimol/B4: 7.57495	Sterimol/L: 17.521

Surface and Volume Properties
Accessible surface: 571.227	Positive charged surface: 313.074	Negative charged surface: 255.322	Volume: 307.125
Hydrophobic surface: 419.2	Hydrophilic surface: 152.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.