MMsINC Database Search


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MMsINC code: MMs02792447

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

OCc1cc(ccc1)-c1cc(ccc1)C

InChI:

InChI=1/C14H14O/c1-11-4-2-6-13(8-11)14-7-3-5-12(9-14)10-15/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5654 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -4.0562	SlogP: 3.42072	Reactive groups: 0

Topological Properties
Globularity: 0.0181306	Sterimol/B1: 2.35591	Sterimol/B2: 2.77304	Sterimol/B3: 3.93947
Sterimol/B4: 5.63894	Sterimol/L: 13.3923

Surface and Volume Properties
Accessible surface: 432.929	Positive charged surface: 242.246	Negative charged surface: 180.062	Volume: 213.125
Hydrophobic surface: 368.935	Hydrophilic surface: 63.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.