MMsINC Database Search


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MMsINC code: MMs02220458

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.21 kcal/mol

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

Topological Properties
Globularity: 0.157707	Sterimol/B1: 2.91608	Sterimol/B2: 3.37673	Sterimol/B3: 3.53484
Sterimol/B4: 7.24777	Sterimol/L: 13.1933

Surface and Volume Properties
Accessible surface: 472.851	Positive charged surface: 253.126	Negative charged surface: 219.725	Volume: 252.375
Hydrophobic surface: 379.118	Hydrophilic surface: 93.733

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.