MMsINC Database Search


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MMsINC code: MMs01496352

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(C(C)C)C)=O

InChI:

InChI=1/C15H21NO4/c1-9(2)11(4)16-13(17)8-20-15(19)12-7-5-6-10(3)14(12)18/h5-7,9,11,18H,8H2,1-4H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6184 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.79566	SlogP: 2.01812	Reactive groups: 0

Topological Properties
Globularity: 0.0373994	Sterimol/B1: 3.22768	Sterimol/B2: 3.61678	Sterimol/B3: 3.81155
Sterimol/B4: 5.13834	Sterimol/L: 18.029

Surface and Volume Properties
Accessible surface: 551.259	Positive charged surface: 361.968	Negative charged surface: 189.291	Volume: 277.5
Hydrophobic surface: 386.327	Hydrophilic surface: 164.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.