MMsINC Database Search


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MMsINC code: MMs03070222

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)Cc1c2c([nH]c1-c1ccccc1)c(ccc2)C

InChI:

InChI=1/C17H15NO2/c1-11-6-5-9-13-14(10-15(19)20)17(18-16(11)13)12-7-3-2-4-8-12/h2-9,18H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1195 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.2613	SlogP: 3.77039	Reactive groups: 0

Topological Properties
Globularity: 0.0617774	Sterimol/B1: 2.36805	Sterimol/B2: 2.64201	Sterimol/B3: 3.59171
Sterimol/B4: 8.07804	Sterimol/L: 13.7286

Surface and Volume Properties
Accessible surface: 490.266	Positive charged surface: 275.482	Negative charged surface: 211.041	Volume: 260.375
Hydrophobic surface: 394.829	Hydrophilic surface: 95.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070223
PUBCHEM-ZINC03752456