MMsINC Database Search


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MMsINC code: MMs00067611

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

o1cccc1CNC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C14H15NO3/c1-11-4-6-12(7-5-11)18-10-14(16)15-9-13-3-2-8-17-13/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)=48.7156 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.60122	SlogP: 2.54962	Reactive groups: 0

Topological Properties
Globularity: 0.0233418	Sterimol/B1: 2.78242	Sterimol/B2: 3.05508	Sterimol/B3: 3.4336
Sterimol/B4: 5.08332	Sterimol/L: 17.1623

Surface and Volume Properties
Accessible surface: 514.489	Positive charged surface: 293.616	Negative charged surface: 220.872	Volume: 243.875
Hydrophobic surface: 432.474	Hydrophilic surface: 82.015

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.