MMsINC Database Search


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MMsINC code: MMs01618478

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C21H25NO5/c1-14(16-8-6-7-9-17(16)24-2)22-20(23)11-10-15-12-18(25-3)21(27-5)19(13-15)26-4/h6-14H,1-5H3,(H,22,23)/b11-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.558 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.33346	SlogP: 3.7071	Reactive groups: 0

Topological Properties
Globularity: 0.0313586	Sterimol/B1: 2.07799	Sterimol/B2: 4.14468	Sterimol/B3: 5.33887
Sterimol/B4: 7.02038	Sterimol/L: 19.2567

Surface and Volume Properties
Accessible surface: 687.411	Positive charged surface: 512.794	Negative charged surface: 174.618	Volume: 367.25
Hydrophobic surface: 607.883	Hydrophilic surface: 79.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.