MMsINC Database Search


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MMsINC code: MMs02349104

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

Oc1c2c(C(=O)C3C(CC(C)=C(C3)C)C2=O)c(O)cc1

InChI:

InChI=1/C16H16O4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18)4-3-11(17)13(14)15(9)19/h3-4,9-10,17-18H,5-6H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0438 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -2.0119	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 0.0333466	Sterimol/B1: 2.90815	Sterimol/B2: 2.98016	Sterimol/B3: 3.19077
Sterimol/B4: 5.87517	Sterimol/L: 13.4456

Surface and Volume Properties
Accessible surface: 466.461	Positive charged surface: 310.636	Negative charged surface: 155.825	Volume: 252.75
Hydrophobic surface: 322.501	Hydrophilic surface: 143.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.