MMsINC Database Search


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MMsINC code: MMs02792025

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)C(=O)NO

InChI:

InChI=1/C14H13NO3/c1-18-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(16)15-17/h2-9,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.764 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.91715	SlogP: 2.4812	Reactive groups: 0

Topological Properties
Globularity: 0.00319303	Sterimol/B1: 2.37452	Sterimol/B2: 2.37558	Sterimol/B3: 3.75447
Sterimol/B4: 4.51039	Sterimol/L: 17.1909

Surface and Volume Properties
Accessible surface: 468.322	Positive charged surface: 257.951	Negative charged surface: 199.3	Volume: 233.5
Hydrophobic surface: 336.584	Hydrophilic surface: 131.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.