MMsINC Database Search


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MMsINC code: MMs00015645

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

O=C(C1C2CC(C1)C=C2)c1ccccc1

InChI:

InChI=1/C14H14O/c15-14(11-4-2-1-3-5-11)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6712 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -2.79317	SlogP: 3.0815	Reactive groups: 0

Topological Properties
Globularity: 0.0979876	Sterimol/B1: 3.10282	Sterimol/B2: 3.51252	Sterimol/B3: 3.81746
Sterimol/B4: 4.30453	Sterimol/L: 12.5209

Surface and Volume Properties
Accessible surface: 411.206	Positive charged surface: 261.045	Negative charged surface: 150.16	Volume: 206.875
Hydrophobic surface: 365.362	Hydrophilic surface: 45.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.