MMsINC Database Search


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MMsINC code: MMs02657829

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

OC1(Cc2c(cccc2)C1=O)C=C

InChI:

InChI=1/C11H10O2/c1-2-11(13)7-8-5-3-4-6-9(8)10(11)12/h2-6,13H,1,7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3267 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -2.16735	SlogP: 1.34247	Reactive groups: 0

Topological Properties
Globularity: 0.0926335	Sterimol/B1: 2.74676	Sterimol/B2: 3.84441	Sterimol/B3: 3.92609
Sterimol/B4: 4.17773	Sterimol/L: 11.5944

Surface and Volume Properties
Accessible surface: 366.089	Positive charged surface: 195.165	Negative charged surface: 170.924	Volume: 170.25
Hydrophobic surface: 252.128	Hydrophilic surface: 113.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.