MMsINC Database Search


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MMsINC code: MMs00466081

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)N)cccc3)C

InChI:

InChI=1/C19H17NO3/c1-23-19(22)17-15-12-8-4-2-6-10(12)14(16(17)18(20)21)11-7-3-5-9-13(11)15/h2-9,14-17H,1H3,(H2,20,21)/t14-,15+,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1687 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -3.44289	SlogP: 2.1681	Reactive groups: 0

Topological Properties
Globularity: 0.362375	Sterimol/B1: 2.6361	Sterimol/B2: 3.02225	Sterimol/B3: 5.33923
Sterimol/B4: 7.20359	Sterimol/L: 13.1141

Surface and Volume Properties
Accessible surface: 506.241	Positive charged surface: 348.795	Negative charged surface: 157.446	Volume: 288
Hydrophobic surface: 418.535	Hydrophilic surface: 87.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.