MMsINC Database Search


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MMsINC code: MMs02434011

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=C1c2c(CC1C)c1c(cc2)cccc1

InChI:

InChI=1/C14H12O/c1-9-8-13-11-5-3-2-4-10(11)6-7-12(13)14(9)15/h2-7,9H,8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2066 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.83523	SlogP: 3.21467	Reactive groups: 0

Topological Properties
Globularity: 0.0446509	Sterimol/B1: 2.4336	Sterimol/B2: 3.59548	Sterimol/B3: 3.60128
Sterimol/B4: 5.41218	Sterimol/L: 12.4152

Surface and Volume Properties
Accessible surface: 402.861	Positive charged surface: 225.332	Negative charged surface: 166.182	Volume: 201.125
Hydrophobic surface: 342.952	Hydrophilic surface: 59.909

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.