MMsINC Database Search


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MMsINC code: MMs00672435

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O=C1N(C(C(OCC(=O)c2cc(ccc2C)C)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H19NO5/c1-12-8-9-13(2)17(10-12)18(23)11-27-21(26)14(3)22-19(24)15-6-4-5-7-16(15)20(22)25/h4-10,14H,11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4454 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.7172	SlogP: 2.71404	Reactive groups: 0

Topological Properties
Globularity: 0.0372364	Sterimol/B1: 1.969	Sterimol/B2: 3.76964	Sterimol/B3: 3.77967
Sterimol/B4: 8.12512	Sterimol/L: 18.642

Surface and Volume Properties
Accessible surface: 633.075	Positive charged surface: 361.403	Negative charged surface: 271.672	Volume: 342.625
Hydrophobic surface: 499.186	Hydrophilic surface: 133.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.