MMsINC Database Search


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MMsINC code: MMs01549914

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(OC)=O)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C21H19NO5/c1-12-18(16-6-4-5-7-17(16)22-12)19(23)13(2)27-21(25)15-10-8-14(9-11-15)20(24)26-3/h4-11,13,22H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2421 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.17809	SlogP: 3.69112	Reactive groups: 0

Topological Properties
Globularity: 0.0525443	Sterimol/B1: 2.36015	Sterimol/B2: 3.11793	Sterimol/B3: 4.8319
Sterimol/B4: 7.67779	Sterimol/L: 20.2325

Surface and Volume Properties
Accessible surface: 641.823	Positive charged surface: 373.836	Negative charged surface: 264.218	Volume: 346.625
Hydrophobic surface: 501.293	Hydrophilic surface: 140.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.