MMsINC Database Search


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MMsINC code: MMs03135612

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)C12C3C(C(CC1)C=C2)C(=O)c1c(C3=O)c(O)ccc1

InChI:

InChI=1/C17H16O4/c1-21-17-7-5-9(6-8-17)12-14(17)16(20)13-10(15(12)19)3-2-4-11(13)18/h2-5,7,9,12,14,18H,6,8H2,1H3/t9-,12-,14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.856 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -2.40071	SlogP: 2.3686	Reactive groups: 0

Topological Properties
Globularity: 0.111661	Sterimol/B1: 2.52611	Sterimol/B2: 2.93082	Sterimol/B3: 4.26761
Sterimol/B4: 6.91978	Sterimol/L: 12.8402

Surface and Volume Properties
Accessible surface: 465.067	Positive charged surface: 312.151	Negative charged surface: 152.916	Volume: 259.5
Hydrophobic surface: 340.02	Hydrophilic surface: 125.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.