MMsINC Database Search


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MMsINC code: MMs02314245

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC=C

InChI:

InChI=1/C15H14O2/c1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13/h2-9H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.784 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.20219	SlogP: 3.11147	Reactive groups: 1

Topological Properties
Globularity: 0.0602627	Sterimol/B1: 2.39288	Sterimol/B2: 3.84798	Sterimol/B3: 4.08714
Sterimol/B4: 5.69627	Sterimol/L: 14.5449

Surface and Volume Properties
Accessible surface: 474.845	Positive charged surface: 267.313	Negative charged surface: 197.982	Volume: 233.875
Hydrophobic surface: 381.254	Hydrophilic surface: 93.591

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.