MMsINC Database Search


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MMsINC code: MMs00490139

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O1c2c3c(O\C(=C\c4ccc(N(C)C)cc4)\C3=O)ccc2C(=CC1=O)C

InChI:

InChI=1/C21H17NO4/c1-12-10-18(23)26-21-15(12)8-9-16-19(21)20(24)17(25-16)11-13-4-6-14(7-5-13)22(2)3/h4-11H,1-3H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.974 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -6.19242	SlogP: 3.6911	Reactive groups: 1

Topological Properties
Globularity: 0.00533981	Sterimol/B1: 2.25029	Sterimol/B2: 2.62735	Sterimol/B3: 2.71491
Sterimol/B4: 6.90938	Sterimol/L: 18.4581

Surface and Volume Properties
Accessible surface: 596.186	Positive charged surface: 373.112	Negative charged surface: 223.074	Volume: 327.125
Hydrophobic surface: 490.489	Hydrophilic surface: 105.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.