MMsINC Database Search


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MMsINC code: MMs03249676

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

O=C1/C(/CCCC1C)=C\c1ccccc1

InChI:

InChI=1/C14H16O/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3/b13-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4259 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -3.03664	SlogP: 3.4591	Reactive groups: 1

Topological Properties
Globularity: 0.0812178	Sterimol/B1: 2.48641	Sterimol/B2: 3.27198	Sterimol/B3: 4.27239
Sterimol/B4: 4.87051	Sterimol/L: 13.3907

Surface and Volume Properties
Accessible surface: 423.24	Positive charged surface: 267.283	Negative charged surface: 155.957	Volume: 215.875
Hydrophobic surface: 373.523	Hydrophilic surface: 49.717

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

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.