MMsINC Database Search


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MMsINC code: MMs02333107

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

OC(=O)c1ccccc1-c1c(C(=O)N)c(c2c(cccc2)c1C)C

InChI:

InChI=1/C20H17NO3/c1-11-13-7-3-4-8-14(13)12(2)18(19(21)22)17(11)15-9-5-6-10-16(15)20(23)24/h3-10H,1-2H3,(H2,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.392 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -6.8585	SlogP: 3.92074	Reactive groups: 0

Topological Properties
Globularity: 0.213891	Sterimol/B1: 2.25731	Sterimol/B2: 3.49721	Sterimol/B3: 5.99337
Sterimol/B4: 7.72388	Sterimol/L: 14.2952

Surface and Volume Properties
Accessible surface: 521.051	Positive charged surface: 299.76	Negative charged surface: 212.916	Volume: 304.5
Hydrophobic surface: 375.959	Hydrophilic surface: 145.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02333108
NCID-ZINC01704278