MMsINC Database Search


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MMsINC code: MMs01511201

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1cc(cc(NC(=O)Cc2cc(C)c(cc2)C)c1)C(OC)=O)C

InChI:

InChI=1/C20H21NO5/c1-12-5-6-14(7-13(12)2)8-18(22)21-17-10-15(19(23)25-3)9-16(11-17)20(24)26-4/h5-7,9-11H,8H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8228 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.12764	SlogP: 3.05781	Reactive groups: 0

Topological Properties
Globularity: 0.0663327	Sterimol/B1: 3.63537	Sterimol/B2: 4.58952	Sterimol/B3: 5.4351
Sterimol/B4: 5.96262	Sterimol/L: 18.7289

Surface and Volume Properties
Accessible surface: 657.748	Positive charged surface: 457.117	Negative charged surface: 200.632	Volume: 343.25
Hydrophobic surface: 539.288	Hydrophilic surface: 118.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.