MMsINC Database Search


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MMsINC code: MMs03070475

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)Cc1c2c([nH]c1-c1ccccc1C)cccc2

InChI:

InChI=1/C17H15NO2/c1-11-6-2-3-7-12(11)17-14(10-16(19)20)13-8-4-5-9-15(13)18-17/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)=57.7166 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.57475	SlogP: 3.77039	Reactive groups: 0

Topological Properties
Globularity: 0.198577	Sterimol/B1: 2.31332	Sterimol/B2: 4.406	Sterimol/B3: 5.7238
Sterimol/B4: 6.12363	Sterimol/L: 13.7822

Surface and Volume Properties
Accessible surface: 487.462	Positive charged surface: 275.365	Negative charged surface: 208.768	Volume: 261.75
Hydrophobic surface: 380.518	Hydrophilic surface: 106.944

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

MMs03070476
PUBCHEM-ZINC03752835