MMsINC Database Search


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MMsINC code: MMs02168371

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

Oc1cc2c(cc1CNC(C(O)=O)C)cccc2

InChI:

InChI=1/C14H15NO3/c1-9(14(17)18)15-8-12-6-10-4-2-3-5-11(10)7-13(12)16/h2-7,9,15-16H,8H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6025 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.96436	SlogP: 2.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0452804	Sterimol/B1: 2.49665	Sterimol/B2: 3.17553	Sterimol/B3: 3.45226
Sterimol/B4: 5.94574	Sterimol/L: 15.0996

Surface and Volume Properties
Accessible surface: 471.766	Positive charged surface: 269.746	Negative charged surface: 190.214	Volume: 237.75
Hydrophobic surface: 314.356	Hydrophilic surface: 157.41

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.