MMsINC Database Search


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MMsINC code: MMs00012034

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=C(c1cc(ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9344 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.93161	SlogP: 3.22602	Reactive groups: 0

Topological Properties
Globularity: 0.0445921	Sterimol/B1: 2.00996	Sterimol/B2: 2.16998	Sterimol/B3: 3.27702
Sterimol/B4: 6.82307	Sterimol/L: 12.2647

Surface and Volume Properties
Accessible surface: 412.79	Positive charged surface: 221.899	Negative charged surface: 190.891	Volume: 205.875
Hydrophobic surface: 379.114	Hydrophilic surface: 33.676

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.