MMsINC Database Search


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MMsINC code: MMs02220459

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

OC1=CC(C(C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O2/c18-15-11-14(12-7-3-1-4-8-12)16(17(15)19)13-9-5-2-6-10-13/h1-11,14,16,18H/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0144 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -3.65849	SlogP: 3.5786	Reactive groups: 1

Topological Properties
Globularity: 0.387436	Sterimol/B1: 2.097	Sterimol/B2: 3.36093	Sterimol/B3: 4.55956
Sterimol/B4: 6.60408	Sterimol/L: 10.8221

Surface and Volume Properties
Accessible surface: 436.87	Positive charged surface: 268.648	Negative charged surface: 168.222	Volume: 247.5
Hydrophobic surface: 339.943	Hydrophilic surface: 96.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.