MMsINC Database Search


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MMsINC code: MMs02284630

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

Oc1cc(O)ccc1CNC(=O)c1ccccc1O

InChI:

InChI=1/C14H13NO4/c16-10-6-5-9(13(18)7-10)8-15-14(19)11-3-1-2-4-12(11)17/h1-7,16-18H,8H2,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4485 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.21306	SlogP: 1.9998	Reactive groups: 0

Topological Properties
Globularity: 0.0852286	Sterimol/B1: 2.54951	Sterimol/B2: 3.64907	Sterimol/B3: 4.19871
Sterimol/B4: 6.12217	Sterimol/L: 15.007

Surface and Volume Properties
Accessible surface: 484.849	Positive charged surface: 286.504	Negative charged surface: 198.346	Volume: 238.875
Hydrophobic surface: 310.617	Hydrophilic surface: 174.232

Pharmacophoric Properties
Hydrogen bond donors: 4	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.