MMsINC Database Search


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MMsINC code: MMs00447965

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

OC1(C(=O)C=C2N(c3c(cccc3)C2(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C20H17NO3/c1-19(2)14-10-6-7-11-15(14)21-16(19)12-17(22)20(24,18(21)23)13-8-4-3-5-9-13/h3-12,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.96 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -4.68531	SlogP: 2.9767	Reactive groups: 1

Topological Properties
Globularity: 0.153653	Sterimol/B1: 2.48794	Sterimol/B2: 3.84109	Sterimol/B3: 4.52556
Sterimol/B4: 7.59251	Sterimol/L: 14.3683

Surface and Volume Properties
Accessible surface: 528.867	Positive charged surface: 284.225	Negative charged surface: 244.641	Volume: 304.25
Hydrophobic surface: 404.268	Hydrophilic surface: 124.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.