MMsINC Database Search


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MMsINC code: MMs02847658

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCC)=O

InChI:

InChI=1/C14H19NO4/c1-3-6-19-14(18)13-10-5-4-9(16)7-11(10)12(17)8-15(13)2/h4-5,7,12-13,16-17H,3,6,8H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2569 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.75139	SlogP: 1.5563	Reactive groups: 0

Topological Properties
Globularity: 0.0501718	Sterimol/B1: 2.66707	Sterimol/B2: 3.2539	Sterimol/B3: 5.7132
Sterimol/B4: 5.87084	Sterimol/L: 14.0602

Surface and Volume Properties
Accessible surface: 488.968	Positive charged surface: 355.361	Negative charged surface: 133.606	Volume: 254.25
Hydrophobic surface: 347.238	Hydrophilic surface: 141.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.