MMsINC Database Search


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MMsINC code: MMs02371294

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)Cc1c2cc(ccc2[nH]c1C)-c1ccccc1

InChI:

InChI=1/C17H15NO2/c1-11-14(10-17(19)20)15-9-13(7-8-16(15)18-11)12-5-3-2-4-6-12/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)=63.3342 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.44542	SlogP: 3.77039	Reactive groups: 0

Topological Properties
Globularity: 0.0318771	Sterimol/B1: 2.51878	Sterimol/B2: 3.79006	Sterimol/B3: 4.32778
Sterimol/B4: 6.16814	Sterimol/L: 14.4411

Surface and Volume Properties
Accessible surface: 498.747	Positive charged surface: 267.635	Negative charged surface: 216.18	Volume: 263.75
Hydrophobic surface: 384.219	Hydrophilic surface: 114.528

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

MMs02371295
NCID-ZINC01848254