MMsINC Database Search


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MMsINC code: MMs02285391

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1c2c(ccc1CN1CCC1C(O)=O)cccc2

InChI:

InChI=1/C15H15NO3/c17-14-11(9-16-8-7-13(16)15(18)19)6-5-10-3-1-2-4-12(10)14/h1-6,13,17H,7-9H2,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1732 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.11871	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 0.0556364	Sterimol/B1: 2.96947	Sterimol/B2: 3.71792	Sterimol/B3: 3.83147
Sterimol/B4: 4.71294	Sterimol/L: 14.344

Surface and Volume Properties
Accessible surface: 474.854	Positive charged surface: 206.496	Negative charged surface: 161.374	Volume: 247.625
Hydrophobic surface: 348.541	Hydrophilic surface: 126.313

Pharmacophoric Properties
Hydrogen bond donors: 3	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.