MMsINC Database Search


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MMsINC code: MMs03626756

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

Oc1c(cc(cc1C)CN1CCCC1C(O)=O)C

InChI:

InChI=1/C14H19NO3/c1-9-6-11(7-10(2)13(9)16)8-15-5-3-4-12(15)14(17)18/h6-7,12,16H,3-5,8H2,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8927 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.76354	SlogP: 2.32444	Reactive groups: 0

Topological Properties
Globularity: 0.086378	Sterimol/B1: 2.13778	Sterimol/B2: 3.01287	Sterimol/B3: 4.12945
Sterimol/B4: 6.99455	Sterimol/L: 13.064

Surface and Volume Properties
Accessible surface: 482.105	Positive charged surface: 337.461	Negative charged surface: 144.644	Volume: 248.5
Hydrophobic surface: 355.75	Hydrophilic surface: 126.355

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.