MMsINC Database Search


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MMsINC code: MMs01347451

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C(=O)c1ccc(cc1)CO)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C19H19NO5/c1-12(22)15-7-9-17(10-8-15)20-18(23)13(2)25-19(24)16-5-3-14(11-21)4-6-16/h3-10,13,21H,11H2,1-2H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7278 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.17354	SlogP: 2.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0264905	Sterimol/B1: 2.13552	Sterimol/B2: 2.50585	Sterimol/B3: 4.13445
Sterimol/B4: 7.90123	Sterimol/L: 19.8241

Surface and Volume Properties
Accessible surface: 617.922	Positive charged surface: 363.69	Negative charged surface: 254.233	Volume: 323.125
Hydrophobic surface: 426.05	Hydrophilic surface: 191.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.