MMsINC Database Search


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MMsINC code: MMs00049104

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=Cc1cc(ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H12O/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6794 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.29129	SlogP: 3.47452	Reactive groups: 1

Topological Properties
Globularity: 0.00562341	Sterimol/B1: 2.1042	Sterimol/B2: 2.51225	Sterimol/B3: 3.91548
Sterimol/B4: 4.60639	Sterimol/L: 13.7458

Surface and Volume Properties
Accessible surface: 420.597	Positive charged surface: 218.137	Negative charged surface: 191.839	Volume: 205.125
Hydrophobic surface: 358.945	Hydrophilic surface: 61.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.