MMsINC Database Search


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MMsINC code: MMs02310120

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

O=C1CCC2c3c1cccc3-c1c2cccc1

InChI:

InChI=1/C16H12O/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-7,13H,8-9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1122 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -4.69414	SlogP: 3.7754	Reactive groups: 0

Topological Properties
Globularity: 0.0482416	Sterimol/B1: 2.86562	Sterimol/B2: 3.19295	Sterimol/B3: 4.59769
Sterimol/B4: 5.13822	Sterimol/L: 11.8799

Surface and Volume Properties
Accessible surface: 415.57	Positive charged surface: 227.355	Negative charged surface: 177.063	Volume: 219.625
Hydrophobic surface: 373.844	Hydrophilic surface: 41.726

Pharmacophoric Properties
Hydrogen bond donors: 0	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.