MMsINC Database Search


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MMsINC code: MMs02686484

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

o1cccc1CNC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C14H15NO3/c1-2-17-12-6-3-5-11(9-12)14(16)15-10-13-7-4-8-18-13/h3-9H,2,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.979 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.42807	SlogP: 2.8747	Reactive groups: 0

Topological Properties
Globularity: 0.0253753	Sterimol/B1: 3.02539	Sterimol/B2: 3.44246	Sterimol/B3: 3.51671
Sterimol/B4: 5.02689	Sterimol/L: 17.1997

Surface and Volume Properties
Accessible surface: 503.773	Positive charged surface: 292.99	Negative charged surface: 210.783	Volume: 241.625
Hydrophobic surface: 411.217	Hydrophilic surface: 92.556

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.