MMsINC Database Search


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MMsINC code: MMs02901947

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

Oc1cc(ccc1)\C=C\c1ccccc1

InChI:

InChI=1/C14H12O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11,15H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9516 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.89711	SlogP: 3.5626	Reactive groups: 0

Topological Properties
Globularity: 0.00190219	Sterimol/B1: 2.13432	Sterimol/B2: 2.23072	Sterimol/B3: 3.52804
Sterimol/B4: 4.48457	Sterimol/L: 14.2568

Surface and Volume Properties
Accessible surface: 436.839	Positive charged surface: 224.065	Negative charged surface: 212.774	Volume: 208.75
Hydrophobic surface: 384.285	Hydrophilic surface: 52.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.