MMsINC Database Search


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MMsINC code: MMs01603802

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)NC(CCC)c1ccccc1)=O

InChI:

InChI=1/C21H25NO5/c1-4-8-18(15-9-6-5-7-10-15)22-20(23)14-27-21(24)17-12-11-16(25-2)13-19(17)26-3/h5-7,9-13,18H,4,8,14H2,1-3H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.684 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.85204	SlogP: 3.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0639186	Sterimol/B1: 2.12057	Sterimol/B2: 2.39292	Sterimol/B3: 6.46986
Sterimol/B4: 8.96614	Sterimol/L: 19.3851

Surface and Volume Properties
Accessible surface: 688.327	Positive charged surface: 491.488	Negative charged surface: 196.839	Volume: 364
Hydrophobic surface: 588.623	Hydrophilic surface: 99.704

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.