MMsINC Database Search


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MMsINC code: MMs02382739

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1CC=C(C)C

InChI:

InChI=1/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2305 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.3248	SlogP: 3.3483	Reactive groups: 1

Topological Properties
Globularity: 0.0841398	Sterimol/B1: 2.92675	Sterimol/B2: 3.92737	Sterimol/B3: 4.26281
Sterimol/B4: 4.7225	Sterimol/L: 13.9761

Surface and Volume Properties
Accessible surface: 452.108	Positive charged surface: 255.231	Negative charged surface: 196.876	Volume: 232.75
Hydrophobic surface: 367.9	Hydrophilic surface: 84.208

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