MMsINC Database Search


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MMsINC code: MMs02937242

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C(C(=O)n1cc(c2c1cccc2)C(OC)=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO5/c1-13(26-15-10-8-14(24-2)9-11-15)19(22)21-12-17(20(23)25-3)16-6-4-5-7-18(16)21/h4-13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.862 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.56014	SlogP: 3.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0462586	Sterimol/B1: 2.14239	Sterimol/B2: 5.51296	Sterimol/B3: 5.58118
Sterimol/B4: 6.93763	Sterimol/L: 17.9653

Surface and Volume Properties
Accessible surface: 619.378	Positive charged surface: 389.089	Negative charged surface: 225.005	Volume: 334.625
Hydrophobic surface: 509.458	Hydrophilic surface: 109.92

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.