MMsINC Database Search


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MMsINC code: MMs02094760

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

OC1CC(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H14O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14-16H,10H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4292 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.184	SlogP: 3.3511	Reactive groups: 0

Topological Properties
Globularity: 0.164654	Sterimol/B1: 3.38897	Sterimol/B2: 4.14398	Sterimol/B3: 4.49217
Sterimol/B4: 4.93284	Sterimol/L: 11.9612

Surface and Volume Properties
Accessible surface: 426.447	Positive charged surface: 255.68	Negative charged surface: 170.767	Volume: 220.375
Hydrophobic surface: 380.186	Hydrophilic surface: 46.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.