MMsINC Database Search


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MMsINC code: MMs03495400

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1ccc(cc1)C(C=C)C

InChI:

InChI=1/C10H12O/c1-3-8(2)9-4-6-10(11)7-5-9/h3-8,11H,1H2,2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8381 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -3.00976	SlogP: 2.6817	Reactive groups: 0

Topological Properties
Globularity: 0.212039	Sterimol/B1: 2.40554	Sterimol/B2: 2.45989	Sterimol/B3: 4.52344
Sterimol/B4: 5.00672	Sterimol/L: 10.9098

Surface and Volume Properties
Accessible surface: 361.578	Positive charged surface: 216.753	Negative charged surface: 144.825	Volume: 163.125
Hydrophobic surface: 245.845	Hydrophilic surface: 115.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.