MMsINC Database Search


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MMsINC code: MMs00062804

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

o1cccc1CNC(=O)COc1ccccc1C

InChI:

InChI=1/C14H15NO3/c1-11-5-2-3-7-13(11)18-10-14(16)15-9-12-6-4-8-17-12/h2-8H,9-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7678 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.28777	SlogP: 2.54962	Reactive groups: 0

Topological Properties
Globularity: 0.0274218	Sterimol/B1: 1.969	Sterimol/B2: 3.008	Sterimol/B3: 3.48046
Sterimol/B4: 6.83977	Sterimol/L: 16.1155

Surface and Volume Properties
Accessible surface: 504.54	Positive charged surface: 292.814	Negative charged surface: 211.727	Volume: 241.5
Hydrophobic surface: 431.49	Hydrophilic surface: 73.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.