MMsINC Database Search


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MMsINC code: MMs02051978

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O1c2c(C=C(C(=O)NC(CC)C)C1=O)cccc2OC

InChI:

InChI=1/C15H17NO4/c1-4-9(2)16-14(17)11-8-10-6-5-7-12(19-3)13(10)20-15(11)18/h5-9H,4H2,1-3H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9176 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.85973	SlogP: 1.9123	Reactive groups: 0

Topological Properties
Globularity: 0.0600649	Sterimol/B1: 2.12741	Sterimol/B2: 3.32355	Sterimol/B3: 5.45573
Sterimol/B4: 5.89449	Sterimol/L: 14.926

Surface and Volume Properties
Accessible surface: 509.66	Positive charged surface: 340.376	Negative charged surface: 169.284	Volume: 263.125
Hydrophobic surface: 381.277	Hydrophilic surface: 128.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.