MMsINC Database Search


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MMsINC code: MMs01966035

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNc1cc(ccc1)C

InChI:

InChI=1/C21H17NO3/c1-13-5-4-6-14(11-13)22-12-18-19(23)10-9-16-15-7-2-3-8-17(15)21(24)25-20(16)18/h2-11,22-23H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.122 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.36789	SlogP: 4.77872	Reactive groups: 0

Topological Properties
Globularity: 0.0725355	Sterimol/B1: 2.178	Sterimol/B2: 3.58609	Sterimol/B3: 5.79877
Sterimol/B4: 6.93438	Sterimol/L: 16.7634

Surface and Volume Properties
Accessible surface: 583.002	Positive charged surface: 319.795	Negative charged surface: 253.497	Volume: 319.75
Hydrophobic surface: 472.3	Hydrophilic surface: 110.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.