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MMsINC code: MMs00916991

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(NC)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.547 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.7654	SlogP: 2.66937	Reactive groups: 1

Topological Properties
Globularity: 0.210167	Sterimol/B1: 2.13859	Sterimol/B2: 2.52348	Sterimol/B3: 6.4064
Sterimol/B4: 8.64766	Sterimol/L: 15.7425

Surface and Volume Properties
Accessible surface: 612.448	Positive charged surface: 513.669	Negative charged surface: 98.7792	Volume: 355
Hydrophobic surface: 527.864	Hydrophilic surface: 84.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00916992
CHEMDIV-ZINC03872132