MMsINC Database Search


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MMsINC code: MMs00132474

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O1c2c(C=C(C(=O)NC3CCCC3)C1=O)cccc2OC

InChI:

InChI=1/C16H17NO4/c1-20-13-8-4-5-10-9-12(16(19)21-14(10)13)15(18)17-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6074 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.95946	SlogP: 2.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0373552	Sterimol/B1: 2.57158	Sterimol/B2: 3.2952	Sterimol/B3: 3.66107
Sterimol/B4: 6.98461	Sterimol/L: 15.6435

Surface and Volume Properties
Accessible surface: 525.562	Positive charged surface: 359.458	Negative charged surface: 166.105	Volume: 270.5
Hydrophobic surface: 433.85	Hydrophilic surface: 91.712

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.