MMsINC Database Search


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MMsINC code: MMs01601199

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C20H17NO4/c1-24-16-9-4-8-15(12-16)20(23)25-13-19(22)21-18-11-5-7-14-6-2-3-10-17(14)18/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.672 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.6913	SlogP: 3.6439	Reactive groups: 0

Topological Properties
Globularity: 0.0148399	Sterimol/B1: 2.65681	Sterimol/B2: 3.46895	Sterimol/B3: 4.25983
Sterimol/B4: 5.44295	Sterimol/L: 20.3381

Surface and Volume Properties
Accessible surface: 613.308	Positive charged surface: 364.259	Negative charged surface: 237.146	Volume: 318.25
Hydrophobic surface: 525.296	Hydrophilic surface: 88.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.