MMsINC Database Search


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MMsINC code: MMs00729443

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(CCCC)c1cc2c(-c3c(cc(O)cc3)C2=O)cc1

InChI:

InChI=1/C17H16O3/c1-2-3-8-20-12-5-7-14-13-6-4-11(18)9-15(13)17(19)16(14)10-12/h4-7,9-10,18H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5303 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.9712	SlogP: 3.7825	Reactive groups: 0

Topological Properties
Globularity: 0.00925634	Sterimol/B1: 2.37486	Sterimol/B2: 2.40787	Sterimol/B3: 4.01065
Sterimol/B4: 4.80584	Sterimol/L: 18.4078

Surface and Volume Properties
Accessible surface: 521.26	Positive charged surface: 316.716	Negative charged surface: 192.073	Volume: 264
Hydrophobic surface: 394.567	Hydrophilic surface: 126.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.