MMsINC Database Search


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MMsINC code: MMs01959755

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(ccc(OCC(=O)NCC(O)c3ccccc3)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C21H21NO5/c1-13-14(2)21(25)27-19-10-16(8-9-17(13)19)26-12-20(24)22-11-18(23)15-6-4-3-5-7-15/h3-10,18,23H,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.036 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.90666	SlogP: 2.7231	Reactive groups: 0

Topological Properties
Globularity: 0.0215263	Sterimol/B1: 2.00331	Sterimol/B2: 3.4741	Sterimol/B3: 3.84742
Sterimol/B4: 6.42863	Sterimol/L: 22.0384

Surface and Volume Properties
Accessible surface: 651.479	Positive charged surface: 380.822	Negative charged surface: 270.656	Volume: 348.375
Hydrophobic surface: 492.859	Hydrophilic surface: 158.62

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.