MMsINC Database Search


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MMsINC code: MMs02091366

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(cccc2)C(=O)CC1c1ccc(OC)cc1

InChI:

InChI=1/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9587 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.58921	SlogP: 3.4972	Reactive groups: 0

Topological Properties
Globularity: 0.0612565	Sterimol/B1: 2.697	Sterimol/B2: 3.12602	Sterimol/B3: 3.8073
Sterimol/B4: 5.46318	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 486.243	Positive charged surface: 303.322	Negative charged surface: 182.921	Volume: 245.625
Hydrophobic surface: 430.501	Hydrophilic surface: 55.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.