MMsINC Database Search


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MMsINC code: MMs01248383

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC)C

InChI:

InChI=1/C14H21NO4/c1-6-9(2)15-14(16)10-7-11(17-3)13(19-5)12(8-10)18-4/h7-9H,6H2,1-5H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5159 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.53834	SlogP: 2.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0933046	Sterimol/B1: 2.03669	Sterimol/B2: 5.50318	Sterimol/B3: 5.51606
Sterimol/B4: 5.74473	Sterimol/L: 14.3273

Surface and Volume Properties
Accessible surface: 531.315	Positive charged surface: 424.492	Negative charged surface: 106.823	Volume: 267.625
Hydrophobic surface: 438.264	Hydrophilic surface: 93.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.