MMsINC Database Search


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MMsINC code: MMs03078068

Type: Neutral
Formula: C₁₄H₁₀O₂

SMILES:

O=C1C2C(C=CC=C2)c2c(cccc2)C1=O

InChI:

InChI=1/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-9,11H/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8313 kcal/mol

Physical Properties
Molecular Weight: 210.232 g/mol	logS: -2.99653	SlogP: 2.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0356169	Sterimol/B1: 2.48478	Sterimol/B2: 2.84318	Sterimol/B3: 2.99152
Sterimol/B4: 6.47809	Sterimol/L: 12.1077

Surface and Volume Properties
Accessible surface: 390.392	Positive charged surface: 194.695	Negative charged surface: 195.697	Volume: 200.625
Hydrophobic surface: 281.719	Hydrophilic surface: 108.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.