MMsINC Database Search


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MMsINC code: MMs02850725

Type: Neutral
Formula: C₁₂H₁₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)CNC

InChI:

InChI=1/C12H19NO4/c1-13-7-9(14)8-5-10(15-2)12(17-4)11(6-8)16-3/h5-6,9,13-14H,7H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0758 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -1.07398	SlogP: 1.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0703063	Sterimol/B1: 2.26691	Sterimol/B2: 4.48123	Sterimol/B3: 5.78903
Sterimol/B4: 6.04817	Sterimol/L: 14.5939

Surface and Volume Properties
Accessible surface: 491.017	Positive charged surface: 429.392	Negative charged surface: 61.6242	Volume: 242.375
Hydrophobic surface: 407.478	Hydrophilic surface: 83.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.