MMsINC Database Search


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MMsINC code: MMs02382778

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2cc(O)c3c(N(c4c(cccc4)C3=O)C)c2CC1C(C)=C

InChI:

InChI=1/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.903 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -3.94894	SlogP: 3.58407	Reactive groups: 0

Topological Properties
Globularity: 0.0623481	Sterimol/B1: 1.969	Sterimol/B2: 3.97203	Sterimol/B3: 4.80731
Sterimol/B4: 6.40118	Sterimol/L: 15.5012

Surface and Volume Properties
Accessible surface: 521.117	Positive charged surface: 321.205	Negative charged surface: 199.913	Volume: 291.25
Hydrophobic surface: 396.371	Hydrophilic surface: 124.746

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.