MMsINC Database Search


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MMsINC code: MMs02505798

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

OC1C(O)CN(OC\C=C\c2ccccc2)CC1O

InChI:

InChI=1/C14H19NO4/c16-12-9-15(10-13(17)14(12)18)19-8-4-7-11-5-2-1-3-6-11/h1-7,12-14,16-18H,8-10H2/b7-4+/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5395 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.32099	SlogP: 0.0297	Reactive groups: 1

Topological Properties
Globularity: 0.0391877	Sterimol/B1: 3.01936	Sterimol/B2: 3.54904	Sterimol/B3: 3.65386
Sterimol/B4: 4.57522	Sterimol/L: 17.2386

Surface and Volume Properties
Accessible surface: 527.813	Positive charged surface: 354.149	Negative charged surface: 173.664	Volume: 260.5
Hydrophobic surface: 376.942	Hydrophilic surface: 150.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.