MMsINC Database Search


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MMsINC code: MMs02846576

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(Cc1ncccc1)C(=O)C(O)c1ccccc1

InChI:

InChI=1/C14H13NO3/c16-13(11-6-2-1-3-7-11)14(17)18-10-12-8-4-5-9-15-12/h1-9,13,16H,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4172 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.22675	SlogP: 2.2203	Reactive groups: 0

Topological Properties
Globularity: 0.100335	Sterimol/B1: 2.57716	Sterimol/B2: 2.9113	Sterimol/B3: 4.43216
Sterimol/B4: 6.78241	Sterimol/L: 13.0976

Surface and Volume Properties
Accessible surface: 474.466	Positive charged surface: 280.278	Negative charged surface: 194.188	Volume: 234.25
Hydrophobic surface: 381.444	Hydrophilic surface: 93.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.