MMsINC Database Search


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MMsINC code: MMs00946539

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C21H21NO4/c1-12-4-6-15(7-5-12)11-22-19(24)10-17-13(2)16-8-9-18(23)14(3)20(16)26-21(17)25/h4-9,23H,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.725 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.20582	SlogP: 3.67444	Reactive groups: 0

Topological Properties
Globularity: 0.0260438	Sterimol/B1: 3.06956	Sterimol/B2: 3.66788	Sterimol/B3: 4.21073
Sterimol/B4: 4.4416	Sterimol/L: 20.1675

Surface and Volume Properties
Accessible surface: 621.146	Positive charged surface: 389.04	Negative charged surface: 232.106	Volume: 339.375
Hydrophobic surface: 490.129	Hydrophilic surface: 131.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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.