MMsINC Database Search


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MMsINC code: MMs02635950

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)C)c1cc2c(cc1C(=O)Nc1ccc(cc1C)C)cccc2

InChI:

InChI=1/C21H19NO3/c1-13-8-9-19(14(2)10-13)22-21(24)18-11-16-6-4-5-7-17(16)12-20(18)25-15(3)23/h4-12H,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.204 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -6.22066	SlogP: 4.63424	Reactive groups: 0

Topological Properties
Globularity: 0.0209552	Sterimol/B1: 2.77647	Sterimol/B2: 3.05778	Sterimol/B3: 5.03104
Sterimol/B4: 6.93244	Sterimol/L: 17.1141

Surface and Volume Properties
Accessible surface: 597.354	Positive charged surface: 330.695	Negative charged surface: 257.58	Volume: 328.375
Hydrophobic surface: 541.251	Hydrophilic surface: 56.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.