MMsINC Database Search


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MMsINC code: MMs00629359

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(c1ccc(NC(OC)=O)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1108 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.4465	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0548013	Sterimol/B1: 2.76359	Sterimol/B2: 2.87097	Sterimol/B3: 3.53337
Sterimol/B4: 5.09123	Sterimol/L: 16.6045

Surface and Volume Properties
Accessible surface: 479.401	Positive charged surface: 307.175	Negative charged surface: 172.226	Volume: 232.875
Hydrophobic surface: 415.311	Hydrophilic surface: 64.09

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